Mercurial > repos > recetox > matchms

annotate test-data/similarity/RECETOX_Exposome_pesticides_HR_MS_20220323.msp @ 4:ba5e9bd05d5b draft

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5661cf2406e0616d7b2f4bee1b57ec43716088de
author recetox
date Tue, 18 Oct 2022 11:00:55 +0000
parents f680068b7863
children
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f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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1 NAME: Acephate
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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2 SCANNUMBER: 1161
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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3 RETENTIONTIME: 1.232997
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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4 PRECURSORMZ: 184.0194
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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5 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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6 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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7 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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8 FORMULA: C4H10NO3PS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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9 INCHIKEY: YASYVMFAVPKPKE-SECBINFHSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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10 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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11 SMILES: COP(=O)(N=C(O)C)SC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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12 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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13 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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14 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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15 INSTRUMENTTYPE: LC-ESI-Orbitrap
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16 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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17 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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18 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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19 Num Peaks: 16
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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20 90.09368 1128
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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21 93.11512 1241
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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22 95.10279 1118
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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23 101.31465 1152
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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24 102.90688 1322
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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25 103.98039 1201
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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26 112.01607 12289
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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27 112.99994 38027
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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28 115.00399 1634
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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29 124.98121 922
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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30 128.97701 9208
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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31 132.57193 1350
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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32 135.84808 1428
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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33 142.99275 16419
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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34 147.94205 1750
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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35 173.5094 2353
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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36
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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37 NAME: Carbaryl
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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38 SCANNUMBER: 2257
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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39 RETENTIONTIME: 5.259445
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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40 PRECURSORMZ: 202.0863
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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41 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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42 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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43 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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44 FORMULA: C12H11NO2
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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45 INCHIKEY: CVXBEEMKQHEXEN-UHFFFAOYSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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46 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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47 SMILES: CN=C(Oc1cccc2c1cccc2)O
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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48 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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49 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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50 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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51 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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52 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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53 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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54 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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55 Num Peaks: 1
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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56 145.06491 1326147 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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57
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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58 NAME: Dicrotophos
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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59 SCANNUMBER: 1516
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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60 RETENTIONTIME: 2.025499
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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61 PRECURSORMZ: 238.0844
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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62 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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63 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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64 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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65 FORMULA: C8H16NO5P
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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66 INCHIKEY: VEENJGZXVHKXNB-UHFFFAOYSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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67 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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68 SMILES: COP(=O)(OC(=CC(=O)N(C)C)C)OC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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69 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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70 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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71 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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72 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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73 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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74 LICENSE: CC BY-NC
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75 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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76 Num Peaks: 5
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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77 112.074 102027
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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78 112.07591 9070987 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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79 127.01563 3230337 "Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)OC, Annotation [C2H7O4P+H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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80 193.02605 7897744 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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81 238.08437 2973124 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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82
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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83 NAME: Dimethoate
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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84 SCANNUMBER: 1865
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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85 RETENTIONTIME: 2.866696
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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86 PRECURSORMZ: 230.0072
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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87 PRECURSORTYPE: [M+H]+
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88 IONMODE: Positive
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diff changeset
89 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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90 FORMULA: C5H12NO3PS2
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91 INCHIKEY: MCWXGJITAZMZEV-UHFFFAOYSA-N
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92 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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93 SMILES: CN=C(CSP(=S)(OC)OC)O
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94 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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95 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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96 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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97 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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98 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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99 LICENSE: CC BY-NC
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100 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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diff changeset
101 Num Peaks: 8
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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102 88.0219 548446 "Theoretical m/z 88.021549, Mass diff 0 (3.99 ppm), SMILES SCC=NC, Annotation [C3H7NS-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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103 124.98233 183861 "Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES S=P(OC)OC, Annotation [C2H7O2PS-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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104 142.99275 722053 "Theoretical m/z 142.993177, Mass diff 0 (0 ppm), Formula C2H8O3PS"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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105 156.95422 80792 "Theoretical m/z 156.954136, Mass diff 0 (0.54 ppm), SMILES S=P(S)(OC)OC, Annotation [C2H7O2PS2-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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diff changeset
106 170.97 1426256 "Theoretical m/z 170.969791, Mass diff 0 (1.22 ppm), SMILES S=P(OC)(OC)SC, Annotation [C3H9O2PS2-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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107 197.98123 240915 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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108 198.96501 5415933 "Theoretical m/z 198.965248, Mass diff 0 (0 ppm), Formula C4H8O3PS2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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109 230.00722 497851 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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110
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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111 NAME: Dimethomorph
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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112 SCANNUMBER: 3852
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113 RETENTIONTIME: 7.060486
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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114 PRECURSORMZ: 388.1316
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
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115 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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116 IONMODE: Positive
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117 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
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118 FORMULA: C21H22NO4Cl
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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119 INCHIKEY: QNBTYORWCCMPQP-UHFFFAOYSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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120 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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121 SMILES: COc1cc(ccc1OC)C(=CC(=O)N1CCOCC1)c1ccc(cc1)Cl
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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122 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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123 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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124 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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diff changeset
125 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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126 IONIZATION: ESI+
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127 LICENSE: CC BY-NC
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128 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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129 Num Peaks: 22
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130 114.05532 468862 "Theoretical m/z 114.054958, Mass diff 0 (3.17 ppm), SMILES O=CN1CCOCC1, Annotation [C5H9NO2-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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131 125.01571 886745 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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132 138.99484 4138370 "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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133 155.0705 425164 "Theoretical m/z 155.070819, Mass diff 0 (0 ppm), Formula C8H11O3"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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parents:
diff changeset
134 165.05519 15513399 "Theoretical m/z 165.055169, Mass diff -0.001 (0 ppm), Formula C9H9O3"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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diff changeset
135 165.06543 350695
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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136 195.08057 386226 "Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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137 215.0262 490061 "Theoretical m/z 215.026368, Mass diff 0 (0 ppm), Formula C13H8ClO"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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138 223.07544 702025 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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139 227.02576 230514 "Theoretical m/z 227.026368, Mass diff 0 (0 ppm), Formula C14H8ClO"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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140 229.04225 216308 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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diff changeset
141 235.07555 241142 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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diff changeset
142 238.09914 1323577 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
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diff changeset
143 242.04929 2449236
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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144 243.02142 891584 "Theoretical m/z 243.021282, Mass diff -0.001 (0 ppm), Formula C14H8ClO2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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145 257.03726 578874 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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diff changeset
146 258.04443 3232295
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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147 266.0943 358273 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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diff changeset
148 270.04492 608851
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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149 273.06772 3866006 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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diff changeset
150 286.03912 483547
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151 301.06311 4060551 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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152
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153 NAME: Methamidophos
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154 SCANNUMBER: 1009
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155 RETENTIONTIME: 1.153307
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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156 PRECURSORMZ: 142.0089
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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157 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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158 IONMODE: Positive
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159 SPECTRUMTYPE: Centroid
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160 FORMULA: C2H8NO2PS
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161 INCHIKEY: NNKVPIKMPCQWCG-ZCFIWIBFSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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162 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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163 SMILES: COP(=O)(SC)N
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164 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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165 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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166 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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167 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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168 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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169 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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170 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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171 Num Peaks: 4
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172 98.00042 37721
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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173 109.98272 71172 "Theoretical m/z 109.982395, Mass diff 0 (2.96 ppm), SMILES O=P(SC)N, Annotation [CH6NOPS-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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174 112.01607 2867923
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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175 127.99321 75837 "Theoretical m/z 127.992964, Mass diff 0 (1.92 ppm), SMILES O=P(S)(OC)N, Annotation [CH6NO2PS+H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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176
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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177 NAME: Mevinphos
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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178 SCANNUMBER: 1924
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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179 RETENTIONTIME: 2.876307
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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180 PRECURSORMZ: 225.0525
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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181 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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182 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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183 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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184 FORMULA: C7H13O6P
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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185 INCHIKEY: GEPDYQSQVLXLEU-UHFFFAOYSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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186 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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187 SMILES: COC(=O)C=C(OP(=O)(OC)OC)C
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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188 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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189 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
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190 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
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191 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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192 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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193 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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194 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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195 Num Peaks: 4
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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196 99.04416 295529 "Theoretical m/z 99.044056, Mass diff 0 (1.05 ppm), SMILES O=C(OC)C=CC, Annotation [C5H8O2-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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197 127.01563 1960973 "Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)OC, Annotation [C2H7O4P+H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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198 193.02605 1150190 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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199 225.05209 101872 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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200
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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diff changeset
201 NAME: Omethoate
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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202 SCANNUMBER: 1246
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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203 RETENTIONTIME: 1.33423
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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parents:
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204 PRECURSORMZ: 214.0303
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
205 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
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206 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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parents:
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207 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
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208 FORMULA: C5H12NO4PS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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parents:
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209 INCHIKEY: PZXOQEXFMJCDPG-UHFFFAOYSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
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210 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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211 SMILES: CN=C(CSP(=O)(OC)OC)O
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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212 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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213 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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214 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
215 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
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216 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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217 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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218 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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219 Num Peaks: 5
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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220 104.01654 86844 "Theoretical m/z 104.01646, Mass diff 0 (0.77 ppm), SMILES OC(=NC)CS, Annotation [C3H7NOS-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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221 124.98233 194375 "Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES O=P(OC)SC, Annotation [C2H7O2PS-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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222 127.01563 4696021 "Theoretical m/z 127.01602, Mass diff 0 (0 ppm), Formula C2H8O4P"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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223 128.97701 47970 "Theoretical m/z 128.97698, Mass diff 0 (0.23 ppm), SMILES O=P(O)(S)OC, Annotation [CH5O3PS+H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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parents:
diff changeset
224 142.99275 4310988 "Theoretical m/z 142.992628, Mass diff 0 (0.85 ppm), SMILES O=P(S)(OC)OC, Annotation [C2H7O3PS+H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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225
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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226 NAME: Temephos
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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227 SCANNUMBER: 5447
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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228 RETENTIONTIME: 7.736881
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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229 PRECURSORMZ: 466.9978
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
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230 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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parents:
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231 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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232 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
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233 FORMULA: C16H20O6P2S3
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
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234 INCHIKEY: WWJZWCUNLNYYAU-UHFFFAOYSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
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235 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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parents:
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236 SMILES: COP(=S)(Oc1ccc(cc1)Sc1ccc(cc1)OP(=S)(OC)OC)OC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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237 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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parents:
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238 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
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239 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
240 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
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241 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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242 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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parents:
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243 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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244 Num Peaks: 44
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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245 124.98233 218400 "Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES S=P(OC)OC, Annotation [C2H7O2PS-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
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246 125.00596 124192 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
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247 127.01563 590561 "Theoretical m/z 127.01602, Mass diff 0 (0 ppm), Formula C2H8O4P"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
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248 139.02167 79978 "Theoretical m/z 139.021761, Mass diff 0 (0 ppm), Formula C7H7OS"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
249 139.05467 105470 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
250 140.95975 428071 "Theoretical m/z 140.959768, Mass diff -0.001 (0 ppm), Formula C2H6OPS2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
251 142.99275 7482486 "Theoretical m/z 142.992628, Mass diff 0 (0.85 ppm), SMILES S=P(O)(OC)OC, Annotation [C2H7O3PS+H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
252 154.99849 619650 "Theoretical m/z 154.998917, Mass diff 0 (0 ppm), Formula C7H7S2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
253 157.00861 365474 "Theoretical m/z 157.008827, Mass diff 0 (0 ppm), Formula C3H10O3PS"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
254 171.02641 502869 "Theoretical m/z 171.026846, Mass diff 0 (0 ppm), Formula C11H7S"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
255 172.03448 151150
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
256 183.02695 176056 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
257 184.03453 206568
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
258 187.02121 240339 "Theoretical m/z 187.021761, Mass diff 0 (0 ppm), Formula C11H7OS"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
259 199.02151 245544 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
260 200.02902 385101
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
261 201.03729 198527 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
262 211.03268 88063 "Theoretical m/z 211.032278, Mass diff -0.001 (0 ppm), Formula C3H17O4P2S"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
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diff changeset
263 215.01689 538632 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
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diff changeset
264 217.03214 259530 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
265 218.98798 87371 "Theoretical m/z 218.988091, Mass diff 0 (0 ppm), Formula C7H8O4PS"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
266 219.02972 94609 "Theoretical m/z 219.029348, Mass diff -0.001 (0 ppm), Formula C11H7O5"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
267 230.99336 108101 "Theoretical m/z 230.993832, Mass diff 0 (0 ppm), Formula C12H7OS2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
268 232.03233 244260
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
269 233.00958 88058 "Theoretical m/z 233.010484, Mass diff 0 (0 ppm), Formula C2H18O4PS3"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
270 247.02538 224924 "Theoretical m/z 247.026134, Mass diff 0 (0 ppm), Formula C3H20O4PS3"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
271 248.03291 127038
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
272 261.98486 132283
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
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diff changeset
273 262.99268 185876 "Theoretical m/z 262.993177, Mass diff 0 (0 ppm), Formula C12H8O3PS"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
274 264.00052 186556
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
275 278.98856 208891 "Theoretical m/z 278.988091, Mass diff -0.001 (0 ppm), Formula C12H8O4PS"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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parents:
diff changeset
276 293.00336 81563 "Theoretical m/z 293.003741, Mass diff 0 (0 ppm), Formula C13H10O4PS"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
277 293.99384 84250
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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parents:
diff changeset
278 294.96494 87413 "Theoretical m/z 294.965248, Mass diff 0 (0 ppm), Formula C12H8O3PS2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
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diff changeset
279 296.99844 481380 "Theoretical m/z 296.998656, Mass diff 0 (0 ppm), Formula C12H10O5PS"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
280 298.0065 151600
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
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diff changeset
281 311.01453 119733 "Theoretical m/z 311.015175, Mass diff 0 (0 ppm), Formula C14H16PS3"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
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diff changeset
282 313.01282 181581 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
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diff changeset
283 327.99893 299098
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
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284 341.00787 2218540 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
285 342.01566 293721
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
286 356.03104 227870
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
287 357.03922 75786 "Theoretical m/z 357.038413, Mass diff -0.001 (0 ppm), Formula C15H18O4PS2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
288 387.9765 125383
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
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289
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
290 NAME: Trichlorfon
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
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291 SCANNUMBER: 1625
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
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diff changeset
292 RETENTIONTIME: 2.242985
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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diff changeset
293 PRECURSORMZ: 256.9308
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
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294 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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295 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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296 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
297 FORMULA: C4H8O4Cl3P
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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298 INCHIKEY: NFACJZMKEDPNKN-VKHMYHEASA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
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299 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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300 SMILES: COP(=O)(C(C(Cl)(Cl)Cl)O)OC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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301 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
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302 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
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303 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
304 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
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305 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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306 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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diff changeset
307 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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308 Num Peaks: 4
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
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diff changeset
309 93.01007 104589
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
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310 97.00512 72293 "Theoretical m/z 97.004911, Mass diff 0 (2.15 ppm), SMILES O=P(O)OC, Annotation [CH5O3P+H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
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311 112.99994 32292 "Theoretical m/z 113.00037, Mass diff 0 (0 ppm), Formula CH6O4P"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
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diff changeset
312 127.01563 3150219 "Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)CO, Annotation [C2H7O4P+H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
313
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
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diff changeset
314 NAME: Vamidothion
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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315 SCANNUMBER: 2002
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
316 RETENTIONTIME: 2.914602
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
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diff changeset
317 PRECURSORMZ: 288.0491
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
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diff changeset
318 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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319 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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320 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
321 FORMULA: C8H18NO4PS2
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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322 INCHIKEY: LESVOLZBIFDZGS-ZETCQYMHSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
323 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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324 SMILES: CN=C(C(SCCSP(=O)(OC)OC)C)O
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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325 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
326 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
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diff changeset
327 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
328 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
329 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
330 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
331 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
332 Num Peaks: 3
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
333 118.03215 464396 "Theoretical m/z 118.032108, Mass diff 0 (0.36 ppm), SMILES OC(=NC)C(S)C, Annotation [C4H9NOS-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
334 146.06366 10321336 "Theoretical m/z 146.063404, Mass diff 0 (1.75 ppm), SMILES OC(=NC)C(SCC)C, Annotation [C6H13NOS-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
335 288.04907 1456244 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
336
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
337 NAME: Aldicarb sulfone
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
338 SCANNUMBER: 1209
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
339 RETENTIONTIME: 1.483623
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
340 PRECURSORMZ: 223.075
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
341 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
342 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
343 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
344 FORMULA: C7H14N2O4S
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
345 INCHIKEY: YRRKLBAKDXSTNC-UHFFFAOYSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
346 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
347 SMILES: CN=C(ON=CC(S(=O)(=O)C)(C)C)O
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
348 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
349 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
350 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
351 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
352 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
353 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
354 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
355 Num Peaks: 9
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
356 86.06018 763151 "Theoretical m/z 86.060039, Mass diff 0 (1.64 ppm), SMILES ON=CC(C)C, Annotation [C4H9NO-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
357 106.03234 330646 "Theoretical m/z 106.03266, Mass diff 0 (0 ppm), Formula C3H8NOS"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
358 120.04782 16624 "Theoretical m/z 120.04831, Mass diff 0 (0 ppm), Formula C4H10NOS"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
359 148.03964 11931
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
360 148.04301 1170924 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
361 166.05334 738329 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
362 208.9567 12192
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
363 223.06381 99297
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
364 223.07454 90546 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
365
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
366 NAME: Benfuracarb
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
367 SCANNUMBER: 4766
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
368 RETENTIONTIME: 7.163228
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
369 PRECURSORMZ: 411.1956
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
370 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
371 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
372 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
373 FORMULA: C20H30N2O5S
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
374 INCHIKEY: FYZBOYWSHKHDMT-UHFFFAOYSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
375 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
376 SMILES: CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
377 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
378 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
379 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
380 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
381 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
382 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
383 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
384 Num Peaks: 22
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
385 90.03748 30498 "Theoretical m/z 90.037197, Mass diff 0 (3.15 ppm), SMILES SNC(C)C, Annotation [C3H9NS-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
386 102.00096 69259 "Theoretical m/z 102.00136, Mass diff 0 (0 ppm), Formula C3H4NOS"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
387 109.02874 31641 "Theoretical m/z 109.028408, Mass diff 0 (3.05 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
388 111.08049 29319 "Theoretical m/z 111.08099, Mass diff 0 (0 ppm), Formula C7H11O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
389 112.07591 44046 "Theoretical m/z 112.075693, Mass diff 0 (1.94 ppm), SMILES O=CCCNC(C)C, Annotation [C6H13NO-3H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
390 115.05431 43630 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
391 116.07085 30236 "Theoretical m/z 116.070606, Mass diff 0 (2.1 ppm), SMILES O=C(OCC)CCN, Annotation [C5H11NO2-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
392 125.00558 53990 "Theoretical m/z 125.006111, Mass diff 0 (0 ppm), Formula C6H5OS"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
393 133.0649 58728 "Theoretical m/z 133.064792, Mass diff 0 (0.81 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
394 137.05998 23811 "Theoretical m/z 137.059706, Mass diff 0 (2 ppm), SMILES O=COC1=CC=CC(=C1)C, Annotation [C8H8O2+H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
395 143.04921 51685 "Theoretical m/z 143.04969, Mass diff 0 (0 ppm), Formula C10H7O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
396 144.05734 107852
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
397 149.04198 61180 "Theoretical m/z 149.042496, Mass diff 0 (0 ppm), Formula C9H9S"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
398 153.0369 175741 "Theoretical m/z 153.037411, Mass diff 0 (0 ppm), Formula C8H9OS"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
399 158.11797 70456 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
400 161.06012 99721 "Theoretical m/z 161.060255, Mass diff 0 (0 ppm), Formula C10H9O2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
401 162.0676 971826 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
402 167.01654 45521 "Theoretical m/z 167.016675, Mass diff 0 (0 ppm), Formula C8H7O2S"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
403 167.05246 131346 "Theoretical m/z 167.053061, Mass diff 0 (0 ppm), Formula C9H11OS"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
404 171.0114 23364 "Theoretical m/z 171.01159, Mass diff 0 (0 ppm), Formula C7H7O3S"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
405 177.03709 172641 "Theoretical m/z 177.037411, Mass diff 0 (0 ppm), Formula C10H9OS"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
406 195.04765 2265269 "Theoretical m/z 195.047976, Mass diff 0 (0 ppm), Formula C10H11O2S"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
407
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
408 NAME: Butoxycarboxim
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
409 SCANNUMBER: 1209
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
410 RETENTIONTIME: 1.483623
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
411 PRECURSORMZ: 223.075
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
412 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
413 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
414 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
415 FORMULA: C7H14N2O4S
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
416 INCHIKEY: CTJBHIROCMPUKL-HOITVRGQSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
417 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
418 SMILES: CN=C(ON=C(C(S(=O)(=O)C)C)C)O
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
419 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
420 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
421 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
422 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
423 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
424 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
425 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
426 Num Peaks: 9
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
427 86.06018 763151 "Theoretical m/z 86.060039, Mass diff 0 (1.64 ppm), SMILES ON=C(C)CC, Annotation [C4H9NO-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
428 106.03234 330646 "Theoretical m/z 106.03266, Mass diff 0 (0 ppm), Formula C3H8NOS"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
429 120.04782 16624 "Theoretical m/z 120.04831, Mass diff 0 (0 ppm), Formula C4H10NOS"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
430 148.03964 11931
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
431 148.04301 1170924 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
432 166.05334 738329 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
433 208.9567 12192
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
434 223.06381 99297
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
435 223.07454 90546 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
436
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
437 NAME: Furathiocarb
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
438 SCANNUMBER: 4928
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
439 RETENTIONTIME: 7.19165
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
440 PRECURSORMZ: 383.1642
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
441 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
442 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
443 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
444 FORMULA: C18H26N2O5S
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
445 INCHIKEY: HAWJXYBZNNRMNO-UHFFFAOYSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
446 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
447 SMILES: CCCCOC(=O)N(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)C
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
448 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
449 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
450 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
451 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
452 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
453 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
454 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
455 Num Peaks: 49
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
456 87.02665 170322 "Theoretical m/z 87.026846, Mass diff 0 (0 ppm), Formula C4H7S"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
457 90.03748 426298 "Theoretical m/z 90.037745, Mass diff 0 (0 ppm), Formula C3H8NS"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
458 91.05442 232061 "Theoretical m/z 91.054226, Mass diff 0 (2.14 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
459 95.04954 175219 "Theoretical m/z 95.049139, Mass diff 0 (4.22 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
460 97.01102 504855 "Theoretical m/z 97.011196, Mass diff 0 (0 ppm), Formula C5H5S"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
461 105.0702 848188 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
462 107.04936 404555 "Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
463 107.08593 329012 "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
464 109.02874 370826 "Theoretical m/z 109.028408, Mass diff 0 (3.05 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
465 109.0651 289619 "Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O+H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
466 111.0808 200502 "Theoretical m/z 111.08099, Mass diff 0 (0 ppm), Formula C7H11O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
467 115.05464 651489 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
468 116.06246 367386 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
469 117.07032 300497 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
470 118.07793 135317
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
471 121.06524 216247 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
472 122.03665 593314 "Theoretical m/z 122.036233, Mass diff 0 (3.42 ppm), SMILES O=COC=1C=CC=CC1, Annotation [C7H6O2]+, Rule of HR False"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
473 123.04434 862460 "Theoretical m/z 123.044058, Mass diff 0 (2.29 ppm), SMILES O=COC=1C=CC=CC1, Annotation [C7H6O2+H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
474 125.00596 4842440 "Theoretical m/z 125.006111, Mass diff 0 (0 ppm), Formula C6H5OS"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
475 131.04935 572523 "Theoretical m/z 131.049142, Mass diff 0 (1.59 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O-3H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
476 133.0649 1461373 "Theoretical m/z 133.064792, Mass diff 0 (0.81 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
477 134.01871 277355
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
478 134.07285 254631 "Theoretical m/z 134.072617, Mass diff 0 (1.74 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O]+, Rule of HR False"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
479 135.08093 991426 "Theoretical m/z 135.080442, Mass diff 0 (3.61 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O+H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
480 137.05998 186090 "Theoretical m/z 137.059706, Mass diff 0 (2 ppm), SMILES O=COC1=CC=CC(=C1)C, Annotation [C8H8O2+H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
481 139.02167 356706 "Theoretical m/z 139.021761, Mass diff 0 (0 ppm), Formula C7H7OS"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
482 139.05775 475631 "Theoretical m/z 139.058146, Mass diff 0 (0 ppm), Formula C8H11S"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
483 143.04967 427124 "Theoretical m/z 143.04969, Mass diff -0.001 (0 ppm), Formula C10H7O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
484 144.05734 1163702
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
485 145.0649 273080 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
486 146.07314 822073 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
487 147.04451 460929 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
488 147.08089 234097 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
489 149.00584 154496 "Theoretical m/z 149.006111, Mass diff 0 (0 ppm), Formula C8H5OS"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
490 149.04247 1446405 "Theoretical m/z 149.042496, Mass diff -0.001 (0 ppm), Formula C9H9S"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
491 149.06004 3536863 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
492 153.00082 192002 "Theoretical m/z 153.001025, Mass diff 0 (0 ppm), Formula C7H5O2S"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
493 153.0374 1282857 "Theoretical m/z 153.037411, Mass diff -0.001 (0 ppm), Formula C8H9OS"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
494 161.06012 1492726 "Theoretical m/z 161.060255, Mass diff 0 (0 ppm), Formula C10H9O2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
495 162.0676 9461931 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
496 163.07562 216378 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
497 164.08348 6924294 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
498 165.09103 228313 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
499 167.01654 354658 "Theoretical m/z 167.016675, Mass diff 0 (0 ppm), Formula C8H7O2S"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
500 167.05304 10929155 "Theoretical m/z 167.053061, Mass diff -0.001 (0 ppm), Formula C9H11OS"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
501 171.0114 128914 "Theoretical m/z 171.01159, Mass diff 0 (0 ppm), Formula C7H7O3S"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
502 177.03709 3978125 "Theoretical m/z 177.037411, Mass diff 0 (0 ppm), Formula C10H9OS"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
503 180.02414 213051
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
504 195.04765 11849349 "Theoretical m/z 195.047976, Mass diff 0 (0 ppm), Formula C10H11O2S"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
505
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
506 NAME: Methabenzthiazuron
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
507 SCANNUMBER: 3333
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
508 RETENTIONTIME: 6.711947
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
509 PRECURSORMZ: 222.0702
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
510 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
511 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
512 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
513 FORMULA: C10H11N3OS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
514 INCHIKEY: RRVIAQKBTUQODI-UHFFFAOYSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
515 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
516 SMILES: CN=C(N(c1nc2c(s1)cccc2)C)O
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
517 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
518 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
519 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
520 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
521 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
522 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
523 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
524 Num Peaks: 8
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
525 92.0498 456372 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
526 109.01102 367319 "Theoretical m/z 109.010646, Mass diff 0 (3.43 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
527 123.01394 375280
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
528 124.02193 2568680 "Theoretical m/z 124.021549, Mass diff 0 (3.07 ppm), SMILES SC=1C=CC=CC1N, Annotation [C6H7NS-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
529 132.06825 123566
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
530 150.02492 9399192
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
531 163.03316 152108 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
532 165.04836 9598566 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
533
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
534 NAME: Tebuthiuron
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
535 SCANNUMBER: 1984
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
536 RETENTIONTIME: 4.241355
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
537 PRECURSORMZ: 229.1121
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
538 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
539 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
540 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
541 FORMULA: C9H16N4OS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
542 INCHIKEY: HBPDKDSFLXWOAE-UHFFFAOYSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
543 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
544 SMILES: CN=C(N(c1nnc(s1)C(C)(C)C)C)O
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
545 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
546 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
547 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
548 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
549 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
550 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
551 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
552 Num Peaks: 9
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
553 88.0219 230604 "Theoretical m/z 88.021547, Mass diff 0 (4.01 ppm), SMILES SCN(C)C, Annotation [C3H9NS-3H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
554 89.01719 2030070 "Theoretical m/z 89.016796, Mass diff 0 (4.43 ppm), SMILES N=C(S)NC, Annotation [C2H6N2S-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
555 101.04233 435137 "Theoretical m/z 101.041948, Mass diff 0 (3.78 ppm), SMILES SCC(C)(C)C, Annotation [C5H12S-3H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
556 116.0279 20609154 "Theoretical m/z 116.027693, Mass diff 0 (1.79 ppm), SMILES N=1N=C(SC1)NC, Annotation [C3H5N3S+H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
557 141.04826 319289 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
558 142.04346 1851694 "Theoretical m/z 142.043344, Mass diff 0 (0.82 ppm), SMILES N=CSCN(C=NC)C, Annotation [C5H11N3S-3H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
559 156.05936 1133851 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
560 157.06721 6762498
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
561 172.09081 12592908 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
562
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
563 NAME: Thidiazuron
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
564 SCANNUMBER: 2185
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
565 RETENTIONTIME: 4.909884
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
566 PRECURSORMZ: 221.0497
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
567 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
568 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
569 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
570 FORMULA: C9H8N4OS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
571 INCHIKEY: HFCYZXMHUIHAQI-UHFFFAOYSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
572 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
573 SMILES: OC(=Nc1ccccc1)Nc1cnns1
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
574 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
575 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
576 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
577 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
578 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
579 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
580 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
581 Num Peaks: 7
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
582 92.04957 154355 "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
583 94.0652 188105
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
584 95.04929 172328 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
585 102.0123 2547264 "Theoretical m/z 102.012045, Mass diff 0 (2.5 ppm), SMILES N1=NC=C(S1)N, Annotation [C2H3N3S+H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
586 105.04477 127605 "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
587 120.04464 76344 "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
588 127.99126 615346 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
589
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
590 NAME: Ethiofencarb
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
591 SCANNUMBER: 2307
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
592 RETENTIONTIME: 5.074083
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
593 PRECURSORMZ: 226.09
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
594 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
595 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
596 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
597 FORMULA: C11H15NO2S
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
598 INCHIKEY: HEZNVIYQEUHLNI-UHFFFAOYSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
599 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
600 SMILES: CCSCc1ccccc1OC(=NC)O
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
601 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
602 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
603 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
604 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
605 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
606 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
607 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
608 Num Peaks: 6
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
609 95.04929 42106 "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
610 105.04477 32913
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
611 107.04936 243964 "Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES OC=1C=CC=CC1C, Annotation [C7H8O-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
612 120.08101 4266 "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
613 134.0966 5759 "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
614 147.93529 2678
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
615
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
616 NAME: Methiocarb
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
617 SCANNUMBER: 2724
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
618 RETENTIONTIME: 6.352629
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
619 PRECURSORMZ: 226.0899
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
620 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
621 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
622 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
623 FORMULA: C11H15NO2S
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
624 INCHIKEY: YFBPRJGDJKVWAH-UHFFFAOYSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
625 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
626 SMILES: CN=C(Oc1cc(C)c(c(c1)C)SC)O
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
627 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
628 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
629 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
630 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
631 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
632 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
633 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
634 Num Peaks: 4
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
635 121.06488 799606 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
636 122.07284 96691 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
637 169.06853 4882474 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
638 226.08951 145633 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
639
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
640 NAME: Carbofuran
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
641 SCANNUMBER: 1753
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
642 RETENTIONTIME: 4.14677
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
643 PRECURSORMZ: 222.1128
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
644 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
645 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
646 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
647 FORMULA: C12H15NO3
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
648 INCHIKEY: DUEPRVBVGDRKAG-UHFFFAOYSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
649 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
650 SMILES: CN=C(Oc1cccc2c1OC(C2)(C)C)O
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
651 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
652 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
653 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
654 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
655 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
656 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
657 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
658 Num Peaks: 10
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
659 91.05442 804154 "Theoretical m/z 91.054226, Mass diff 0 (2.14 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
660 95.04929 737907 "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
661 105.03379 225770 "Theoretical m/z 105.033494, Mass diff 0 (2.82 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O-3H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
662 105.04506 153330
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
663 111.04436 105844 "Theoretical m/z 111.044058, Mass diff 0 (2.72 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2+H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
664 119.04944 164758 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
665 119.0857 227890 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
666 123.04434 10121862 "Theoretical m/z 123.044056, Mass diff 0 (2.31 ppm), SMILES OCOC=1C=CC=CC1, Annotation [C7H8O2-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
667 137.05997 448261 "Theoretical m/z 137.059711, Mass diff 0 (1.89 ppm), SMILES OCOC1=CC=CC(=C1)C, Annotation [C8H10O2-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
668 147.08089 104307 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
669
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
670 NAME: Chloroxuron
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
671 SCANNUMBER: 4866
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
672 RETENTIONTIME: 6.824893
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
673 PRECURSORMZ: 291.09
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
674 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
675 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
676 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
677 FORMULA: C15H15N2O2Cl
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
678 INCHIKEY: IVUXTESCPZUGJC-UHFFFAOYSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
679 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
680 SMILES: Clc1ccc(cc1)Oc1ccc(cc1)NC(=O)N(C)C
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
681 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
682 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
683 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
684 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
685 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
686 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
687 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
688 Num Peaks: 34
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
689 94.04169 27706 "Theoretical m/z 94.041314, Mass diff 0 (4 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
690 98.99973 58512 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
691 106.06546 243512 "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
692 118.06519 562204 "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
693 119.07315 45536 "Theoretical m/z 119.073499, Mass diff 0 (0 ppm), Formula C8H9N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
694 120.081 78773 "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
695 126.99488 83528 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
696 128.06239 310868 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
697 129.01042 87060 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
698 139.00583 288886 "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
699 145.0649 99810 "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
700 146.06033 24021 "Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
701 147.06796 35662 "Theoretical m/z 147.068414, Mass diff 0 (0 ppm), Formula C9H9NO"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
702 149.01559 36207 "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
703 152.00261 21619
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
704 154.06534 101982 "Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
705 155.06065 198243 "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
706 155.07309 108829 "Theoretical m/z 155.073499, Mass diff 0 (0 ppm), Formula C11H9N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
707 163.03091 1196885 "Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
708 163.08679 138657 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
709 164.09476 19883
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
710 168.05711 61850
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
711 173.50755 33783
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
712 175.03131 42262 "Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
713 182.05989 34322 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
714 183.06813 160230 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
715 190.04181 279261 "Theoretical m/z 190.042352, Mass diff 0 (0 ppm), Formula C11H9ClN"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
716 191.02574 49125 "Theoretical m/z 191.026368, Mass diff 0 (0 ppm), Formula C11H8ClO"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
717 211.06313 28451 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
718 218.03699 1977628 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
719 219.04449 20961 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
720 233.15379 75598
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
721 246.03224 40845 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
722 249.18484 96150
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
723
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
724 NAME: Chlortoluron
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
725 SCANNUMBER: 2586
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
726 RETENTIONTIME: 5.193264
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
727 PRECURSORMZ: 213.0795
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
728 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
729 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
730 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
731 FORMULA: C10H13N2OCl
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
732 INCHIKEY: JXCGFZXSOMJFOA-UHFFFAOYSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
733 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
734 SMILES: OC(=Nc1ccc(c(c1)Cl)C)N(C)C
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
735 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
736 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
737 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
738 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
739 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
740 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
741 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
742 Num Peaks: 14
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
743 89.03883 57032 "Theoretical m/z 89.038575, Mass diff 0 (2.86 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
744 95.04929 125786 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
745 96.04461 17062 "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
746 98.99973 31149 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
747 104.04956 355337 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
748 105.04477 72262 "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
749 105.05748 49060 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
750 113.01541 282031 "Theoretical m/z 113.015257, Mass diff 0 (1.36 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
751 125.01533 380427 "Theoretical m/z 125.015255, Mass diff 0 (0.6 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
752 132.04463 44913 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
753 133.05254 86668 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
754 140.02612 1662428 "Theoretical m/z 140.026157, Mass diff 0 (0.26 ppm), SMILES ClC1=CC(N)=CC=C1C, Annotation [C7H8ClN-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
755 153.02165 91587 "Theoretical m/z 153.021951, Mass diff 0 (0 ppm), Formula C7H6ClN2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
756 168.02145 83345 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
757
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
758 NAME: Cycluron
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
759 SCANNUMBER: 2273
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
760 RETENTIONTIME: 5.00998
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
761 PRECURSORMZ: 199.1809
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
762 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
763 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
764 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
765 FORMULA: C11H22N2O
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
766 INCHIKEY: DQZCVNGCTZLGAQ-UHFFFAOYSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
767 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
768 SMILES: CN(C(=NC1CCCCCCC1)O)C
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
769 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
770 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
771 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
772 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
773 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
774 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
775 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
776 Num Peaks: 4
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
777 89.07108 1303776 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
778 111.11694 18709 "Theoretical m/z 111.116825, Mass diff 0 (1.04 ppm), SMILES C1CCCCCCC1, Annotation [C8H16-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
779 147.92079 14411
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
780 147.93768 15209
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
781
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
782 NAME: Diethofencarb
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
783 SCANNUMBER: 3582
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
784 RETENTIONTIME: 6.124817
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
785 PRECURSORMZ: 268.1547
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
786 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
787 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
788 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
789 FORMULA: C14H21NO4
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
790 INCHIKEY: LNJNFVJKDJYTEU-UHFFFAOYSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
791 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
792 SMILES: CCOc1cc(ccc1OCC)N=C(OC(C)C)O
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
793 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
794 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
795 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
796 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
797 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
798 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
799 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
800 Num Peaks: 7
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
801 152.07103 98482 "Theoretical m/z 152.070606, Mass diff 0 (2.79 ppm), SMILES OC1=CC(N)=CC=C1OCC, Annotation [C8H11NO2-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
802 180.06563 117586 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
803 180.10194 441784 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
804 198.0762 507187 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
805 208.09682 172166 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
806 226.10776 6612320 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
807 268.15411 115526 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
808
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
809 NAME: Diflubenzuron
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
810 SCANNUMBER: 5619
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
811 RETENTIONTIME: 6.959446
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
812 PRECURSORMZ: 311.0396
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
813 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
814 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
815 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
816 FORMULA: C14H9N2O2ClF2
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
817 INCHIKEY: QQQYTWIFVNKMRW-UHFFFAOYSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
818 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
819 SMILES: O=C(Nc1ccc(cc1)Cl)N=C(c1c(F)cccc1F)O
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
820 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
821 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
822 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
823 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
824 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
825 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
826 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
827 Num Peaks: 3
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
828 141.01498 340685 "Theoretical m/z 141.015196, Mass diff 0 (0 ppm), Formula C7H3F2O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
829 158.04167 9035608 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
830 311.03952 2283440 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
831
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
832 NAME: Diuron
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
833 SCANNUMBER: 3192
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
834 RETENTIONTIME: 5.711479
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
835 PRECURSORMZ: 233.0248
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
836 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
837 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
838 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
839 FORMULA: C9H10N2OCl2
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
840 INCHIKEY: XMTQQYYKAHVGBJ-UHFFFAOYSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
841 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
842 SMILES: OC(=Nc1ccc(c(c1)Cl)Cl)N(C)C
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
843 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
844 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
845 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
846 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
847 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
848 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
849 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
850 Num Peaks: 8
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
851 123.99487 30141 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
852 125.00295 82231 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
853 132.96072 233186 "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
854 151.03258 25890
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
855 152.99777 66942
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
856 159.97182 940217 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
857 172.96721 73012 "Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
858 187.96654 38425 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
859
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
860 NAME: Dioxacarb
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
861 SCANNUMBER: 1320
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
862 RETENTIONTIME: 2.808769
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
863 PRECURSORMZ: 224.092
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
864 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
865 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
866 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
867 FORMULA: C11H13NO4
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
868 INCHIKEY: SDKQRNRRDYRQKY-UHFFFAOYSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
869 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
870 SMILES: CN=C(Oc1ccccc1C1OCCO1)O
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
871 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
872 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
873 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
874 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
875 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
876 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
877 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
878 Num Peaks: 6
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
879 95.04929 26554 "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
880 123.04434 805609 "Theoretical m/z 123.044056, Mass diff 0 (2.31 ppm), SMILES OC=1C=CC=CC1CO, Annotation [C7H8O2-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
881 162.05486 264649 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
882 167.07042 1519113 "Theoretical m/z 167.070265, Mass diff 0 (0.93 ppm), SMILES OC=1C=CC=CC1C2OCCO2, Annotation [C9H10O3+H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
883 208.95668 21966
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
884 224.12801 18664
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
885
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
886 NAME: Bendiocarb
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
887 SCANNUMBER: 1667
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
888 RETENTIONTIME: 4.036841
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
889 PRECURSORMZ: 224.092
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
890 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
891 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
892 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
893 FORMULA: C11H13NO4
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
894 INCHIKEY: XEGGRYVFLWGFHI-UHFFFAOYSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
895 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
896 SMILES: CN=C(Oc1cccc2c1OC(O2)(C)C)O
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
897 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
898 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
899 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
900 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
901 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
902 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
903 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
904 Num Peaks: 4
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
905 109.02843 576717 "Theoretical m/z 109.028408, Mass diff 0 (0.2 ppm), SMILES OC1=CC=CC(O)=C1, Annotation [C6H6O2-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
906 167.07042 2075283 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
907 224.092 50305 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
908 224.12801 22894
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
909
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
910 NAME: Fenobucarb
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
911 SCANNUMBER: 2735
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
912 RETENTIONTIME: 5.279047
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
913 PRECURSORMZ: 208.1339
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
914 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
915 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
916 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
917 FORMULA: C12H17NO2
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
918 INCHIKEY: DIRFUJHNVNOBMY-VIFPVBQESA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
919 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
920 SMILES: CCC(c1ccccc1OC(=NC)O)C
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
921 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
922 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
923 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
924 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
925 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
926 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
927 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
928 Num Peaks: 5
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
929 95.04929 2304002 "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
930 151.1118 339052 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
931 152.07103 1283617 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
932 208.13309 261671 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
933 208.15242 67196
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
934
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
935 NAME: Flufenoxuron
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
936 SCANNUMBER: 7794
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
937 RETENTIONTIME: 7.258582
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
938 PRECURSORMZ: 489.044
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
939 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
940 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
941 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
942 FORMULA: C21H11N2O3ClF6
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
943 INCHIKEY: RYLHNOVXKPXDIP-UHFFFAOYSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
944 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
945 SMILES: OC(=Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F)N=C(c1c(F)cccc1F)O
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
946 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
947 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
948 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
949 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
950 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
951 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
952 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
953 Num Peaks: 9
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
954 140.03102 198040 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
955 141.01498 8731300 "Theoretical m/z 141.015196, Mass diff 0 (0 ppm), Formula C7H3F2O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
956 141.02489 125031
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
957 158.04167 5469943 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
958 306.03055 226666 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
959 326.76685 460767
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
960 328.76389 301405
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
961 407.68225 401379
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
962 409.68002 103253
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
963
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
964 NAME: Fluometuron
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
965 SCANNUMBER: 1879
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
966 RETENTIONTIME: 4.295248
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
967 PRECURSORMZ: 233.0903
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
968 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
969 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
970 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
971 FORMULA: C10H11N2OF3
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
972 INCHIKEY: RZILCCPWPBTYDO-UHFFFAOYSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
973 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
974 SMILES: OC(=Nc1cccc(c1)C(F)(F)F)N(C)C
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
975 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
976 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
977 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
978 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
979 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
980 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
981 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
982 Num Peaks: 14
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
983 133.02617 72647 "Theoretical m/z 133.02651, Mass diff 0 (0 ppm), Formula C6H4F3"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
984 140.03056 412576 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
985 141.02579 30382 "Theoretical m/z 141.02643, Mass diff 0 (0 ppm), Formula C6H3F2N2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
986 145.02599 1001995 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
987 148.03093 43335
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
988 160.03375 16242
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
989 160.037 1435798 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
990 163.0365 19807 "Theoretical m/z 163.037074, Mass diff 0 (0 ppm), Formula C7H6F3O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
991 168.02554 576288 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
992 173.03194 272722 "Theoretical m/z 173.032658, Mass diff 0 (0 ppm), Formula C7H4F3N2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
993 173.50755 34131
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
994 178.04784 113811 "Theoretical m/z 178.047974, Mass diff 0 (0 ppm), Formula C7H7F3NO"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
995 188.03226 109696 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
996 192.06305 82452 "Theoretical m/z 192.063624, Mass diff 0 (0 ppm), Formula C8H9F3NO"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
997
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
998 NAME: Forchlorfenuron
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
999 SCANNUMBER: 3521
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1000 RETENTIONTIME: 6.068144
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1001 PRECURSORMZ: 248.0593
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1002 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1003 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1004 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1005 FORMULA: C12H10N3OCl
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1006 INCHIKEY: GPXLRLUVLMHHIK-UHFFFAOYSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1007 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1008 SMILES: OC(=Nc1ccccc1)Nc1ccnc(c1)Cl
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1009 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1010 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1011 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1012 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1013 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1014 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1015 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1016 Num Peaks: 6
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1017 93.04498 1144138 "Theoretical m/z 93.044727, Mass diff 0 (2.72 ppm), SMILES N=1C=CC(N)=CC1, Annotation [C5H6N2-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1018 94.06544 222850 "Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1019 111.05567 15214406 "Theoretical m/z 111.055838, Mass diff 0 (0 ppm), Formula C5H7N2O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1020 129.02182 20609304 "Theoretical m/z 129.021406, Mass diff 0 (3.21 ppm), SMILES ClC1=NC=CC(N)=C1, Annotation [C5H5ClN2+H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1021 137.03458 1954463
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1022 155.00107 2962225 "Theoretical m/z 155.001215, Mass diff 0 (0 ppm), Formula C6H4ClN2O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1023
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1024 NAME: 3-Hydroxycarbofuran
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1025 SCANNUMBER: 1109
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1026 RETENTIONTIME: 2.534817
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1027 PRECURSORMZ: 238.1075
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1028 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1029 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1030 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1031 FORMULA: C12H15NO4
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1032 INCHIKEY: RHSUJRQZTQNSLL-JTQLQIEISA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1033 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1034 SMILES: CN=C(Oc1cccc2c1OC(C2O)(C)C)O
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1035 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1036 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1037 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1038 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1039 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1040 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1041 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1042 Num Peaks: 7
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1043 135.08051 61121 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1044 163.07562 1270756 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1045 181.08611 3459316 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1046 207.06541 67306 "Theoretical m/z 207.065734, Mass diff 0 (0 ppm), Formula C11H11O4"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1047 208.95668 38515
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1048 220.09669 446913 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1049 238.10802 398788 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1050
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1051 NAME: Indoxacarb
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1052 SCANNUMBER: 7519
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1053 RETENTIONTIME: 7.23968
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1054 PRECURSORMZ: 528.0795
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1055 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1056 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1057 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1058 FORMULA: C22H17N3O7ClF3
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1059 INCHIKEY: VBCVPMMZEGZULK-NRFANRHFSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1060 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1061 SMILES: COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1062 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1063 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1064 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1065 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1066 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1067 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1068 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1069 Num Peaks: 38
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1070 104.04956 303700 "Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1071 127.04175 99545 "Theoretical m/z 127.042199, Mass diff 0 (0 ppm), Formula C9H5N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1072 128.06201 117126 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1073 132.04463 290691 "Theoretical m/z 132.044939, Mass diff 0 (0 ppm), Formula C8H6NO"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1074 134.0237 264912 "Theoretical m/z 134.024203, Mass diff 0 (0 ppm), Formula C7H4NO2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1075 137.0152 94534 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1076 142.06526 75186 "Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1077 149.01559 214826 "Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC1=CC=C2C(=C1)CCC2, Annotation [C9H9Cl-3H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1078 150.0106 1405054 "Theoretical m/z 150.011052, Mass diff 0 (0 ppm), Formula C8H5ClN"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1079 155.06065 232073 "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1080 160.05058 254333 "Theoretical m/z 160.051087, Mass diff 0 (0 ppm), Formula C8H6N3O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1081 162.01057 1521152 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1082 163.01862 86648 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1083 163.03091 132653 "Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1084 164.02652 208730 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1085 165.03412 90438 "Theoretical m/z 165.033982, Mass diff 0 (0.84 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN]+, Rule of HR False"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1086 167.0258 357529 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1087 168.02145 1690027 "Theoretical m/z 168.022072, Mass diff 0 (0 ppm), Formula C3H4F2N3O3"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1088 174.99464 101678 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1089 177.01054 92638 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1090 177.03394 231314 "Theoretical m/z 177.03404, Mass diff 0 (0 ppm), Formula C13H5O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1091 179.02611 358184 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1092 180.02089 413839 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1093 182.03682 119810 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1094 189.02151 643960 "Theoretical m/z 189.021951, Mass diff 0 (0 ppm), Formula C10H6ClN2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1095 190.00526 1446936 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1096 190.04744 486518 "Theoretical m/z 190.047738, Mass diff 0 (0 ppm), Formula C7H10O6"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1097 194.03688 93119 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1098 195.02061 551503 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1099 203.01863 7362278 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1100 204.00897 308332 "Theoretical m/z 204.008496, Mass diff 0 (2.33 ppm), SMILES ClC=1C=CC=2C3=NNCOC3CC2C1, Annotation [C10H9ClN2O-4H]+, Rule of HR False"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1101 207.02065 269934 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1102 208.01628 221573 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1103 215.04312 81774 "Theoretical m/z 215.043474, Mass diff 0 (0 ppm), Formula C5H12ClN2O5"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1104 217.01668 489943 "Theoretical m/z 217.016865, Mass diff 0 (0 ppm), Formula C11H6ClN2O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1105 218.04218 536326 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1106 219.03232 457473 "Theoretical m/z 219.032516, Mass diff 0 (0 ppm), Formula C11H8ClN2O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1107 223.01553 87858 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1108
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1109 NAME: Iprovalicarb
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1110 SCANNUMBER: 3798
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1111 RETENTIONTIME: 6.291288
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1112 PRECURSORMZ: 321.218
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1113 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1114 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1115 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1116 FORMULA: C18H28N2O3
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1117 INCHIKEY: NWUWYYSKZYIQAE-WMCAAGNKSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1118 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1119 SMILES: CC(OC(=NC(C(=NC(c1ccc(cc1)C)C)O)C(C)C)O)C
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1120 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1121 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1122 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1123 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1124 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1125 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1126 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1127 Num Peaks: 9
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1128 116.07085 2061421 "Theoretical m/z 116.070606, Mass diff 0 (2.1 ppm), SMILES OC(=NC)OC(C)C, Annotation [C5H11NO2-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1129 117.10262 213026 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1130 119.0857 8088768 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1131 144.06569 976637 "Theoretical m/z 144.065515, Mass diff 0 (1.22 ppm), SMILES OC(=NCCO)OC(C)C, Annotation [C6H13NO3-3H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1132 158.11795 349762 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1133 161.09248 110448 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1134 186.11298 1809182 "Theoretical m/z 186.113018, Mass diff -0.001 (0 ppm), Formula C9H16NO3"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1135 203.13902 3619220 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1136 321.21719 658523 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1137
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1138 NAME: Isoproturon
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1139 SCANNUMBER: 2221
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1140 RETENTIONTIME: 4.953308
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1141 PRECURSORMZ: 207.1494
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1142 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1143 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1144 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1145 FORMULA: C12H18N2O
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1146 INCHIKEY: PUIYMUZLKQOUOZ-UHFFFAOYSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1147 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1148 SMILES: O=C(N(C)C)Nc1ccc(cc1)C(C)C
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1149 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1150 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1151 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1152 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1153 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1154 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1155 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1156 Num Peaks: 27
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1157 91.05442 804905 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1158 92.04957 254047 "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1159 93.0575 33128 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1160 93.07003 116103 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1161 94.06519 63492
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1162 95.04929 164116 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1163 103.05439 51947 "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1164 104.0621 43995 "Theoretical m/z 104.062048, Mass diff 0 (0.5 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-2H]+, Rule of HR False"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1165 105.04477 78368 "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1166 105.06991 101627 "Theoretical m/z 105.069873, Mass diff 0 (0.35 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1167 106.06517 86652 "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1168 107.08415 19657
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1169 107.08563 575392 "Theoretical m/z 107.085524, Mass diff 0 (0.99 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10+H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1170 108.08108 26529 "Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1171 109.0651 34575 "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1172 115.05431 109513 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1173 117.06998 312366 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1174 118.06519 123299 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1175 119.0606 36796 "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1176 119.07315 606574 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1177 120.04464 242145 "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES O=CNC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1178 132.08089 72884 "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1179 134.0966 1730390 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1180 137.09615 58215 "Theoretical m/z 137.09664, Mass diff 0 (0 ppm), Formula C9H13O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1181 147.0919 129941 "Theoretical m/z 147.092223, Mass diff 0 (0 ppm), Formula C9H11N2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1182 162.09142 42617 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1183 165.10242 74899 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1184
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1185 NAME: Linuron
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1186 SCANNUMBER: 3991
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1187 RETENTIONTIME: 6.428301
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1188 PRECURSORMZ: 249.0202
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1189 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1190 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1191 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1192 FORMULA: C9H10N2O2Cl2
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1193 INCHIKEY: XKJMBINCVNINCA-UHFFFAOYSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1194 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1195 SMILES: CON(C(=Nc1ccc(c(c1)Cl)Cl)O)C
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1196 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1197 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1198 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1199 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1200 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1201 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1202 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1203 Num Peaks: 17
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1204 123.99524 160993 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1205 125.00295 934482 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1206 126.01085 53171 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1207 127.0187 34132 "Theoretical m/z 127.018327, Mass diff 0 (2.94 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN]+, Rule of HR False"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1208 132.96072 2098030 "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1209 133.96875 42332
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1210 142.00574 58394 "Theoretical m/z 142.005966, Mass diff 0 (0 ppm), Formula C6H5ClNO"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1211 153.02165 907640 "Theoretical m/z 153.021951, Mass diff 0 (0 ppm), Formula C7H6ClN2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1212 154.02942 31975
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1213 159.97182 1453641 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1214 160.97951 1564652 "Theoretical m/z 160.979356, Mass diff 0 (0.96 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N]+, Rule of HR False"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1215 165.02161 76894 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1216 167.0009 34764 "Theoretical m/z 167.001215, Mass diff 0 (0 ppm), Formula C7H4ClN2O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1217 173.98759 32777 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1218 181.0168 457538 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1219 182.02429 570846
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1220 216.99352 182540 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1221
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1222 NAME: Metobromuron
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1223 SCANNUMBER: 2948
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1224 RETENTIONTIME: 5.555997
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1225 PRECURSORMZ: 259.0081
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1226 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1227 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1228 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1229 FORMULA: C9H11N2O2Br
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1230 INCHIKEY: WLFDQEVORAMCIM-UHFFFAOYSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1231 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1232 SMILES: CON(C(=O)Nc1ccc(cc1)Br)C
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1233 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1234 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1235 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1236 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1237 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1238 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1239 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1240 Num Peaks: 15
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1241 90.03403 60649 "Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-3H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1242 91.04183 2389714 "Theoretical m/z 91.041647, Mass diff 0 (2.01 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-2H]+, Rule of HR False"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1243 92.04957 214805 "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1244 93.0575 47461 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1245 110.06014 105724 "Theoretical m/z 110.060589, Mass diff 0 (0 ppm), Formula C6H8NO"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1246 119.0606 1438162 "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1247 120.06829 52547
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1248 131.06062 84354 "Theoretical m/z 131.060923, Mass diff 0 (0 ppm), Formula C8H7N2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1249 142.94916 1281698 "Theoretical m/z 142.949637, Mass diff 0 (0 ppm), Formula C5H4Br"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1250 147.05553 745419 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1251 148.06332 717928
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1252 169.95995 3654354 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1253 170.96819 2866842
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1254 183.97557 70285 "Theoretical m/z 183.976186, Mass diff 0 (0 ppm), Formula C7H7BrN"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1255 226.98169 352678 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1256
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1257 NAME: Monolinuron
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1258 SCANNUMBER: 2345
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1259 RETENTIONTIME: 5.086284
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1260 PRECURSORMZ: 215.0587
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1261 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1262 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1263 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1264 FORMULA: C9H11N2O2Cl
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1265 INCHIKEY: LKJPSUCKSLORMF-UHFFFAOYSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1266 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1267 SMILES: CON(C(=O)Nc1ccc(cc1)Cl)C
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1268 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1269 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1270 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1271 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1272 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1273 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1274 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1275 Num Peaks: 16
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1276 90.03403 245033 "Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-3H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1277 91.04183 266487 "Theoretical m/z 91.041647, Mass diff 0 (2.01 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-2H]+, Rule of HR False"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1278 92.0498 149734 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1279 93.0575 65470 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1280 98.99973 5081895 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1281 100.00744 171810
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1282 119.0606 1725493 "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1283 120.06829 76212
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1284 126.01085 4292995 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1285 127.01831 4179362 "Theoretical m/z 127.018327, Mass diff 0 (0.13 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN]+, Rule of HR False"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1286 131.06062 91755 "Theoretical m/z 131.060923, Mass diff 0 (0 ppm), Formula C8H7N2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1287 140.02657 95768 "Theoretical m/z 140.026702, Mass diff 0 (0 ppm), Formula C7H7ClN"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1288 141.02174 52283 "Theoretical m/z 141.021951, Mass diff 0 (0 ppm), Formula C6H6ClN2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1289 147.05553 873918 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1290 148.06332 1071865
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1291 183.03224 448058 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1292
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1293 NAME: Fenoxycarb
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1294 SCANNUMBER: 6056
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1295 RETENTIONTIME: 7.007411
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1296 PRECURSORMZ: 302.1392
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1297 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1298 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1299 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1300 FORMULA: C17H19NO4
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1301 INCHIKEY: HJUFTIJOISQSKQ-UHFFFAOYSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1302 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1303 SMILES: CCOC(=NCCOc1ccc(cc1)Oc1ccccc1)O
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1304 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1305 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1306 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1307 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1308 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1309 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1310 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1311 Num Peaks: 4
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1312 88.03963 3398675 "Theoretical m/z 88.039302, Mass diff 0 (3.72 ppm), SMILES N=C(O)OCC, Annotation [C3H7NO2-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1313 116.07085 7870537 "Theoretical m/z 116.070606, Mass diff 0 (2.1 ppm), SMILES OC(=NCC)OCC, Annotation [C5H11NO2-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1314 256.09756 3714539 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1315 302.13986 4154405 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1316
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1317 NAME: Fenuron
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1318 SCANNUMBER: 1173
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1319 RETENTIONTIME: 2.603287
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1320 PRECURSORMZ: 165.1026
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1321 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1322 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1323 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1324 FORMULA: C9H12N2O
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1325 INCHIKEY: XXOYNJXVWVNOOJ-UHFFFAOYSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1326 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1327 SMILES: CN(C(=Nc1ccccc1)O)C
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1328 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1329 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1330 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1331 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1332 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1333 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1334 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1335 Num Peaks: 8
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1336 90.94795 13666
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1337 92.04957 465012 "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1338 93.0575 10288 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1339 95.0478 10698
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1340 95.04929 620773 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1341 104.96333 7099
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1342 105.04477 391134 "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1343 120.04464 89335 "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1344
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1345 NAME: Isoprocarb
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1346 SCANNUMBER: 2001
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1347 RETENTIONTIME: 4.552796
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1348 PRECURSORMZ: 194.1181
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1349 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1350 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1351 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1352 FORMULA: C11H15NO2
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1353 INCHIKEY: QBSJMKIUCUGGNG-UHFFFAOYSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1354 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1355 SMILES: CN=C(Oc1ccccc1C(C)C)O
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1356 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1357 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1358 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1359 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1360 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1361 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1362 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1363 Num Peaks: 4
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1364 95.04929 1741248 "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1365 137.09615 1255669 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1366 152.07103 658146 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1367 194.11743 393850 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1368
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1369 NAME: Pyraclostrobin
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1370 SCANNUMBER: 8910
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1371 RETENTIONTIME: 7.421628
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1372 PRECURSORMZ: 388.107
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1373 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1374 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1375 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1376 FORMULA: C19H18N3O4Cl
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1377 INCHIKEY: HZRSNVGNWUDEFX-UHFFFAOYSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1378 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1379 SMILES: COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1380 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1381 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1382 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1383 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1384 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1385 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1386 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1387 Num Peaks: 11
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1388 162.0554 983545 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1389 163.06332 1950324 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1390 164.07108 4818863 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1391 194.08186 23217608 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1392 296.05423 282175
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1393 296.05969 5986147 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1394 324.05402 1024635 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1395 356.07611 701579
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1396 356.08151 2958382 "Theoretical m/z 356.080194, Mass diff -0.002 (0 ppm), Formula C18H15ClN3O3"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1397 357.08807 317478
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1398 388.10776 6476718 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1399
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1400 NAME: Siduron_1
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1401 SCANNUMBER: 3358
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1402 RETENTIONTIME: 5.922128
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1403 PRECURSORMZ: 233.1652
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1404 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1405 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1406 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1407 FORMULA: C14H20N2O
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1408 INCHIKEY: JXVIIQLNUPXOII-UHFFFAOYSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1409 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1410 SMILES: CC1CCCCC1NC(=Nc1ccccc1)O
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1411 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1412 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1413 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1414 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1415 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1416 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1417 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1418 Num Peaks: 8
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1419 92.0498 933541 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1420 93.0575 170423 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1421 94.06544 14211722 "Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1422 95.04929 2073643 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1423 97.10134 599721 "Theoretical m/z 97.101177, Mass diff 0 (1.68 ppm), SMILES CC1CCCCC1, Annotation [C7H14-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1424 105.04506 1075144 "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1425 120.04464 1602718 "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1426 137.07117 1760320 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1427
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1428 NAME: Siduron_2
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1429 SCANNUMBER: 3451
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1430 RETENTIONTIME: 6.048454
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1431 PRECURSORMZ: 233.1654
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1432 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1433 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1434 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1435 FORMULA: C14H20N2O
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1436 INCHIKEY: JXVIIQLNUPXOII-UHFFFAOYSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1437 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1438 SMILES: CC1CCCCC1NC(=Nc1ccccc1)O
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1439 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1440 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1441 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1442 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1443 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1444 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1445 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1446 Num Peaks: 8
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1447 92.04957 227079 "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1448 93.0575 48287 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1449 94.06519 3308508
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1450 95.04929 491391 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1451 97.10134 147324 "Theoretical m/z 97.101177, Mass diff 0 (1.68 ppm), SMILES CC1CCCCC1, Annotation [C7H14-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1452 105.04477 331107 "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1453 120.04464 414038 "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1454 137.07117 494688 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1455
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1456 NAME: Thiobencarb
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1457 SCANNUMBER: 6489
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1458 RETENTIONTIME: 7.094566
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1459 PRECURSORMZ: 258.0717
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1460 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1461 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1462 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1463 FORMULA: C12H16NOClS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1464 INCHIKEY: QHTQREMOGMZHJV-UHFFFAOYSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1465 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1466 SMILES: CCN(C(=O)SCc1ccc(cc1)Cl)CC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1467 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1468 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1469 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1470 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1471 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1472 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1473 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1474 Num Peaks: 3
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1475 89.03883 1114558 "Theoretical m/z 89.038575, Mass diff 0 (2.86 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1476 98.99973 585236 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1477 125.01533 28327212 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1478
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1479 NAME: Triflumuron
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1480 SCANNUMBER: 5946
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1481 RETENTIONTIME: 6.978649
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1482 PRECURSORMZ: 359.0412
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1483 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1484 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1485 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1486 FORMULA: C15H10N2O3ClF3
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1487 INCHIKEY: XAIPTRIXGHTTNT-UHFFFAOYSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1488 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1489 SMILES: O=C(N=C(c1ccccc1Cl)O)Nc1ccc(cc1)OC(F)(F)F
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1490 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1491 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1492 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1493 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1494 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1495 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1496 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1497 Num Peaks: 7
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1498 113.01541 658622 "Theoretical m/z 113.015257, Mass diff 0 (1.36 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1499 129.01042 138249 "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1500 138.011 140957 "Theoretical m/z 138.010502, Mass diff 0 (3.61 ppm), SMILES ClC=1C=CC=CC1C=N, Annotation [C7H6ClN-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1501 138.99484 9851099 "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1502 139.00452 474854
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1503 156.02116 3353307 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1504 178.04784 200379 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1505
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1506 NAME: Propham
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1507 SCANNUMBER: 3629
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1508 RETENTIONTIME: 6.134321
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1509 PRECURSORMZ: 180.1022
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1510 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1511 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1512 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1513 FORMULA: C10H13NO2
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1514 INCHIKEY: VXPLXMJHHKHSOA-UHFFFAOYSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1515 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1516 SMILES: CC(OC(=Nc1ccccc1)O)C
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1517 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1518 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1519 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1520 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1521 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1522 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1523 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1524 Num Peaks: 13
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1525 91.05442 8291 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1526 93.0575 2806 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1527 95.04929 8647 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1528 96.04461 67785 "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1529 97.02845 206258
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1530 105.0335 4841
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1531 105.04477 6538
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1532 106.02882 185730 "Theoretical m/z 106.029289, Mass diff 0 (0 ppm), Formula C6H4NO"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1533 109.02843 2611 "Theoretical m/z 109.028954, Mass diff 0 (0 ppm), Formula C6H5O2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1534 117.0574 2236 "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1535 124.03935 187312 "Theoretical m/z 124.039853, Mass diff 0 (0 ppm), Formula C6H6NO2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1536 134.0237 14609 "Theoretical m/z 134.024203, Mass diff 0 (0 ppm), Formula C7H4NO2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1537 152.0343 3135
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1538
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1539 NAME: Propoxur
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1540 SCANNUMBER: 1562
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1541 RETENTIONTIME: 3.894733
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1542 PRECURSORMZ: 210.1129
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1543 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1544 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1545 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1546 FORMULA: C11H15NO3
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1547 INCHIKEY: ISRUGXGCCGIOQO-UHFFFAOYSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1548 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1549 SMILES: CN=C(Oc1ccccc1OC(C)C)O
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1550 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1551 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1552 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1553 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1554 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1555 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1556 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1557 Num Peaks: 6
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1558 93.03366 11976 "Theoretical m/z 93.033489, Mass diff 0 (1.84 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1559 111.04436 1112660 "Theoretical m/z 111.044058, Mass diff 0 (2.72 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2+H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1560 153.09126 254920 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1561 168.06589 785437 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1562 199.97662 26875
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1563 210.11256 38244 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1564
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1565 NAME: Neburon
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1566 SCANNUMBER: 4942
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1567 RETENTIONTIME: 6.834164
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1568 PRECURSORMZ: 275.0721
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1569 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1570 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1571 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1572 FORMULA: C12H16N2OCl2
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1573 INCHIKEY: CCGPUGMWYLICGL-UHFFFAOYSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1574 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1575 SMILES: CCCCN(C(=Nc1ccc(c(c1)Cl)Cl)O)C
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1576 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1577 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1578 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1579 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1580 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1581 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1582 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1583 Num Peaks: 12
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1584 88.11217 614563
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1585 114.09161 31817 "Theoretical m/z 114.091889, Mass diff 0 (0 ppm), Formula C6H12NO"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1586 123.99487 30163 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1587 125.00258 66386 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1588 127.01831 315476 "Theoretical m/z 127.018327, Mass diff 0 (0.13 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN]+, Rule of HR False"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1589 132.96072 198326 "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1590 152.99777 149347
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1591 159.97182 1502459 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1592 161.98734 127589 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1593 172.9666 45053 "Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1594 173.50816 20256
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1595 187.96652 106090 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1596
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1597 NAME: Pirimicarb
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1598 SCANNUMBER: 1410
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1599 RETENTIONTIME: 2.886323
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1600 PRECURSORMZ: 239.1508
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1601 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1602 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1603 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1604 FORMULA: C11H18N4O2
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1605 INCHIKEY: YFGYUFNIOHWBOB-UHFFFAOYSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1606 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1607 SMILES: CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1608 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1609 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1610 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1611 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1612 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1613 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1614 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1615 Num Peaks: 16
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1616 85.07622 1062158 "Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CNC)CC, Annotation [C4H10N2-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1617 94.05271 17085
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1618 109.07641 1234692 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1619 123.0557 18419 "Theoretical m/z 123.055286, Mass diff 0 (3.36 ppm), SMILES OC1=NC=NC(=C1C)C, Annotation [C6H8N2O-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1620 124.06345 155955
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1621 137.07117 726268 "Theoretical m/z 137.071488, Mass diff 0 (0 ppm), Formula C7H9N2O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1622 138.0789 659866
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1623 139.08681 37108 "Theoretical m/z 139.087138, Mass diff 0 (0 ppm), Formula C7H11N2O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1624 150.10287 446134 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1625 152.08211 433568 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1626 166.09756 38582 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1627 167.10577 250650
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1628 168.11327 14402 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1629 180.11363 53047 "Theoretical m/z 180.113687, Mass diff 0 (0 ppm), Formula C9H14N3O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1630 182.12914 1046026 "Theoretical m/z 182.129337, Mass diff 0 (0 ppm), Formula C9H16N3O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1631 195.16029 68565 "Theoretical m/z 195.160972, Mass diff 0 (0 ppm), Formula C10H19N4"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1632
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1633 NAME: Promecarb
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1634 SCANNUMBER: 3089
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1635 RETENTIONTIME: 5.65392
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1636 PRECURSORMZ: 208.1339
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1637 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1638 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1639 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1640 FORMULA: C12H17NO2
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1641 INCHIKEY: DTAPQAJKAFRNJB-UHFFFAOYSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1642 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1643 SMILES: CN=C(Oc1cc(C)cc(c1)C(C)C)O
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1644 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1645 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1646 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1647 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1648 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1649 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1650 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1651 Num Peaks: 3
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1652 109.0651 1911986 "Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O+H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1653 151.1118 3833728 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1654 208.13309 173991 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1655
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1656 NAME: Ametryn
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1657 SCANNUMBER: 2984
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1658 RETENTIONTIME: 4.38309
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1659 PRECURSORMZ: 228.1282
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1660 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1661 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1662 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1663 FORMULA: C9H17N5S
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1664 INCHIKEY: RQVYBGPQFYCBGX-UHFFFAOYSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1665 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1666 SMILES: CCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1667 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1668 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1669 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1670 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1671 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1672 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1673 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1674 Num Peaks: 15
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1675 85.05116 494786 "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1676 91.03273 2410460 "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1677 96.05421 57071
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1678 96.05572 4102907 "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(=C)C(=NCC)N, Annotation [C4H9N3-3H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1679 102.03746 125646 "Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1680 110.04619 527391 "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1681 113.08218 433234 "Theoretical m/z 113.082172, Mass diff 0 (0.07 ppm), SMILES N(=CN)C(=NCC)N, Annotation [C4H10N4-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1682 116.0279 3479269 "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1683 138.07761 1659836 "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1684 140.09331 43027 "Theoretical m/z 140.093077, Mass diff 0 (1.67 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5+H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1685 144.05919 1428619 "Theoretical m/z 144.058994, Mass diff 0 (1.36 ppm), SMILES N(=CSC)C(=NCC)N, Annotation [C5H11N3S-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1686 158.04967 1355067 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1687 184.06534 61690 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1688 186.08095 4152044 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1689 228.12772 94575 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1690
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1691 NAME: Azoxystrobin
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1692 SCANNUMBER: 7002
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1693 RETENTIONTIME: 6.9269
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1694 PRECURSORMZ: 404.1249
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1695 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1696 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1697 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1698 FORMULA: C22H17N3O5
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1699 INCHIKEY: WFDXOXNFNRHQEC-UHFFFAOYSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1700 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1701 SMILES: COC=C(c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)C(=O)OC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1702 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1703 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1704 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1705 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1706 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1707 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1708 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1709 Num Peaks: 46
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1710 120.04499 298934 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1711 129.04543 475852 "Theoretical m/z 129.045273, Mass diff -0.001 (0 ppm), Formula C8H5N2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1712 130.0406 263606 "Theoretical m/z 130.040522, Mass diff -0.001 (0 ppm), Formula C7H4N3"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1713 133.05293 386291 "Theoretical m/z 133.052764, Mass diff -0.001 (0 ppm), Formula C8H7NO"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1714 134.06076 1413032 "Theoretical m/z 134.060589, Mass diff -0.001 (0 ppm), Formula C8H8NO"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1715 141.04556 164042 "Theoretical m/z 141.045273, Mass diff -0.001 (0 ppm), Formula C9H5N2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1716 143.06114 793237 "Theoretical m/z 143.060923, Mass diff -0.001 (0 ppm), Formula C9H7N2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1717 145.02927 438571 "Theoretical m/z 145.028954, Mass diff -0.001 (0 ppm), Formula C9H5O2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1718 145.0527 469026 "Theoretical m/z 145.052216, Mass diff 0 (3.33 ppm), SMILES N#CC=1C=CC=CC1OC=C, Annotation [C9H7NO]+, Rule of HR False"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1719 155.06116 174099 "Theoretical m/z 155.060923, Mass diff -0.001 (0 ppm), Formula C10H7N2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1720 156.04523 1265874 "Theoretical m/z 156.044939, Mass diff -0.001 (0 ppm), Formula C10H6NO"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1721 169.04019 657911 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1722 170.04799 171763
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1723 171.03239 360415
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1724 171.05582 571918 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1725 172.03992 1796369 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1726 173.04782 282353
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1727 177.05542 349400 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1728 182.04868 292236
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1729 182.0724 305597 "Theoretical m/z 182.073165, Mass diff 0 (0 ppm), Formula C13H10O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1730 183.05617 4029271 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1731 199.05089 723420 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1732 200.03506 1025293 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1733 201.04263 1807636
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1734 201.06636 510108 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1735 210.04311 1974682
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1736 210.0668 342264 "Theoretical m/z 210.066737, Mass diff -0.001 (0 ppm), Formula C12H8N3O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1737 211.05078 355209 "Theoretical m/z 211.050752, Mass diff -0.001 (0 ppm), Formula C12H7N2O2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1738 216.06657 1168439 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1739 246.07988 182890
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1740 272.0834 1282380 "Theoretical m/z 272.082387, Mass diff -0.002 (0 ppm), Formula C17H10N3O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1741 273.06769 795436 "Theoretical m/z 273.066403, Mass diff -0.002 (0 ppm), Formula C17H9N2O2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1742 273.0907 1168355 "Theoretical m/z 273.091555, Mass diff 0 (0 ppm), Formula C19H13O2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1743 274.07443 221912
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1744 275.08304 260482 "Theoretical m/z 275.082053, Mass diff -0.002 (0 ppm), Formula C17H11N2O2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1745 287.08322 453884 "Theoretical m/z 287.082053, Mass diff -0.002 (0 ppm), Formula C18H11N2O2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1746 288.06744 172169 "Theoretical m/z 288.066068, Mass diff -0.002 (0 ppm), Formula C18H10NO3"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1747 300.07855 1244681 "Theoretical m/z 300.077302, Mass diff -0.002 (0 ppm), Formula C18H10N3O2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1748 301.08551 3241347 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1749 312.07855 219216 "Theoretical m/z 312.077302, Mass diff -0.002 (0 ppm), Formula C19H10N3O2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1750 315.10245 205186 "Theoretical m/z 315.102119, Mass diff -0.001 (0 ppm), Formula C21H15O3"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1751 316.10916 292099 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1752 328.07382 3766201 "Theoretical m/z 328.072216, Mass diff -0.002 (0 ppm), Formula C19H10N3O3"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1753 329.08087 15964814 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1754 344.10461 2718360 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1755 372.10004 167044 "Theoretical m/z 372.098431, Mass diff -0.002 (0 ppm), Formula C21H14N3O4"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1756
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1757 NAME: Benalaxyl
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1758 SCANNUMBER: 7850
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1759 RETENTIONTIME: 7.079875
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1760 PRECURSORMZ: 326.1756
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1761 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1762 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1763 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1764 FORMULA: C20H23NO3
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1765 INCHIKEY: CJPQIRJHIZUAQP-INIZCTEOSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1766 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1767 SMILES: COC(=O)C(N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1768 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1769 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1770 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1771 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1772 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1773 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1774 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1775 Num Peaks: 8
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1776 91.05441 11560916 "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1777 105.0702 367839 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1778 106.06546 647312 "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1779 120.081 385637 "Theoretical m/z 120.080776, Mass diff 0 (1.87 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1780 121.08883 11501126 "Theoretical m/z 121.088601, Mass diff 0 (1.89 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N]+, Rule of HR False"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1781 122.09673 517871 "Theoretical m/z 122.096426, Mass diff 0 (2.49 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N+H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1782 133.08878 546024 "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1783 148.11217 23207426 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1784
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1785 NAME: Boscalid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1786 SCANNUMBER: 6328
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1787 RETENTIONTIME: 6.811709
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1788 PRECURSORMZ: 343.0408
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1789 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1790 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1791 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1792 FORMULA: C18H12N2OCl2
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1793 INCHIKEY: WYEMLYFITZORAB-UHFFFAOYSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1794 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1795 SMILES: Clc1ccc(cc1)c1ccccc1N=C(c1cccnc1Cl)O
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1796 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1797 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1798 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1799 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1800 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1801 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1802 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1803 Num Peaks: 27
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1804 96.04461 588528 "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1805 111.99506 131288 "Theoretical m/z 111.994854, Mass diff 0 (1.84 ppm), SMILES ClC1=NC=CC=C1, Annotation [C5H4ClN-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1806 112.03961 562594
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1807 114.01087 183518 "Theoretical m/z 114.010504, Mass diff 0 (3.21 ppm), SMILES ClC1=NC=CC=C1, Annotation [C5H4ClN+H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1808 130.00558 256565 "Theoretical m/z 130.005966, Mass diff 0 (0 ppm), Formula C5H5ClNO"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1809 139.99011 1220289 "Theoretical m/z 139.990316, Mass diff 0 (0 ppm), Formula C6H3ClNO"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1810 152.06248 66998
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1811 216.08105 60699 "Theoretical m/z 216.081324, Mass diff 0 (0 ppm), Formula C16H10N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1812 227.07349 93814
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1813 228.08148 96430 "Theoretical m/z 228.081324, Mass diff -0.001 (0 ppm), Formula C17H10N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1814 229.08876 93365
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1815 230.03716 77307 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1816 238.04195 58994 "Theoretical m/z 238.042352, Mass diff 0 (0 ppm), Formula C15H9ClN"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1817 242.08464 181011
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1818 243.09259 680474 "Theoretical m/z 243.092223, Mass diff -0.001 (0 ppm), Formula C17H11N2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1819 244.09969 317520
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1820 253.07672 424600 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1821 254.08458 657164
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1822 264.05807 118437 "Theoretical m/z 264.058002, Mass diff -0.001 (0 ppm), Formula C17H11ClN"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1823 270.07944 187992
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1824 271.08762 5868577 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1825 272.09424 5476461
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1826 279.0686 68522 "Theoretical m/z 279.068901, Mass diff 0 (0 ppm), Formula C17H12ClN2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1827 289.05276 1245064 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1828 305.04871 107573 "Theoretical m/z 305.048166, Mass diff -0.001 (0 ppm), Formula C18H10ClN2O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1829 306.05643 72921
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1830 307.06335 2958245 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1831
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1832 NAME: Carbetamide
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1833 SCANNUMBER: 2756
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1834 RETENTIONTIME: 3.923062
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1835 PRECURSORMZ: 237.1238
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1836 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1837 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1838 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1839 FORMULA: C12H16N2O3
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1840 INCHIKEY: AMRQXHFXNZFDCH-VIFPVBQESA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1841 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1842 SMILES: CCN=C(C(OC(=Nc1ccccc1)O)C)O
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1843 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1844 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1845 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1846 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1847 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1848 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1849 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1850 Num Peaks: 12
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1851 85.07622 86855 "Theoretical m/z 85.076573, Mass diff 0 (0 ppm), Formula C4H9N2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1852 100.07591 86451 "Theoretical m/z 100.075687, Mass diff 0 (2.23 ppm), SMILES OC(=NCC)CC, Annotation [C5H11NO-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1853 118.08654 1614784 "Theoretical m/z 118.086256, Mass diff 0 (2.41 ppm), SMILES OC(=NCC)C(O)C, Annotation [C5H11NO2+H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1854 120.04464 757563 "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1855 126.01047 99599
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1856 138.05496 54640 "Theoretical m/z 138.05496, Mass diff 0 (0 ppm), SMILES OC(O)=NC=1C=CC=CC1, Annotation [C7H7NO2+H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1857 144.06567 88684 "Theoretical m/z 144.066068, Mass diff 0 (0 ppm), Formula C6H10NO3"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1858 164.0705 45687 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1859 192.0659 2143350 "Theoretical m/z 192.066068, Mass diff 0 (0 ppm), Formula C10H10NO3"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1860 237.07993 102575
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1861 237.09068 314588
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1862 237.12401 187935 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1863
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1864 NAME: Carfentrazone ethyl
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1865 SCANNUMBER: 6914
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1866 RETENTIONTIME: 6.898515
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1867 PRECURSORMZ: 412.045
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1868 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1869 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1870 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1871 FORMULA: C15H14N3O3Cl2F3
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1872 INCHIKEY: MLKCGVHIFJBRCD-JTQLQIEISA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1873 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1874 SMILES: CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1875 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1876 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1877 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1878 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1879 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1880 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1881 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1882 Num Peaks: 75
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1883 87.03558 102938 "Theoretical m/z 87.035302, Mass diff 0 (3.19 ppm), SMILES FCNC(=N)C, Annotation [C3H7FN2-3H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1884 92.03108 108928 "Theoretical m/z 92.030633, Mass diff 0 (4.85 ppm), SMILES FC(F)NCC, Annotation [C3H7F2N-3H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1885 140.99028 93612 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1886 168.00159 290200 "Theoretical m/z 168.002086, Mass diff 0 (0 ppm), Formula C3HF3N3O2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1887 168.98535 256214 "Theoretical m/z 168.986102, Mass diff 0 (0 ppm), Formula C3F3N2O3"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1888 169.00954 280404 "Theoretical m/z 169.010111, Mass diff 0 (0 ppm), Formula C8H3F2O2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1889 169.99326 139258 "Theoretical m/z 169.993958, Mass diff 0 (0 ppm), Formula C5H7Cl2FN"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1890 176.0387 59605 "Theoretical m/z 176.039078, Mass diff 0 (0 ppm), Formula C6H8ClFN3"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1891 176.96758 2472383 "Theoretical m/z 176.967865, Mass diff 0 (0 ppm), Formula C2HClF3N2O2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1892 183.0123 267100 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1893 183.99632 81664 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1894 186.01216 91455 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1895 194.98845 136592 "Theoretical m/z 194.989207, Mass diff 0 (0 ppm), Formula C6H6Cl2FN2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1896 195.99637 326492 "Theoretical m/z 195.997001, Mass diff 0 (0 ppm), Formula C4HF3N3O3"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1897 197.00471 52605 "Theoretical m/z 197.005025, Mass diff 0 (0 ppm), Formula C9H3F2O3"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1898 201.9623 154634 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1899 203.97847 447264 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1900 204.96245 1832179 "Theoretical m/z 204.962779, Mass diff 0 (0 ppm), Formula C3HClF3N2O3"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1901 206.02895 92544 "Theoretical m/z 206.029656, Mass diff 0 (0 ppm), Formula C7H7ClF2N3"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1902 207.03662 171674 "Theoretical m/z 207.036994, Mass diff 0 (0 ppm), Formula C10H5F2N2O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1903 209.02803 384802 "Theoretical m/z 209.028179, Mass diff 0 (0 ppm), Formula C10H7ClFN2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1904 209.99982 113563 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1905 211.00719 472507 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1906 212.01517 66934 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1907 213.00288 312895 "Theoretical m/z 213.003107, Mass diff 0 (0 ppm), Formula C9H4ClF2N2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1908 214.01096 51013 "Theoretical m/z 214.011588, Mass diff 0 (0 ppm), Formula C9H3F3NO2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1909 215.02534 55407 "Theoretical m/z 215.025681, Mass diff 0 (0 ppm), Formula C11H4FN2O2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1910 220.9915 95557 "Theoretical m/z 220.991794, Mass diff 0 (0 ppm), Formula C10H3ClFN2O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1911 221.97609 58129 "Theoretical m/z 221.976952, Mass diff 0 (0 ppm), Formula C7H3ClF2NO3"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1912 222.00006 181469 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1913 223.00748 74723 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1914 223.9912 1241221 "Theoretical m/z 223.991459, Mass diff 0 (0 ppm), Formula C10H4ClFNO2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1915 226.03568 99992 "Theoretical m/z 226.035885, Mass diff 0 (0 ppm), Formula C7H8ClF3N3"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1916 227.98999 56867 "Theoretical m/z 227.990684, Mass diff 0 (0 ppm), Formula C6H6Cl2F2N3"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1917 228.9734 154659 "Theoretical m/z 228.973557, Mass diff 0 (0 ppm), Formula C9H4Cl2FN2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1918 228.99759 849754 "Theoretical m/z 228.998022, Mass diff 0 (0 ppm), Formula C9H4ClF2N2O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1919 229.9576 291454 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1920 230.96507 364210 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1921 231.97353 309882 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1922 232.98094 634253 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1923 233.00957 190835 "Theoretical m/z 233.009336, Mass diff -0.001 (0 ppm), Formula C9H5ClF3N2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1924 233.99303 64478 "Theoretical m/z 233.993351, Mass diff 0 (0 ppm), Formula C9H4ClF3NO"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1925 236.01566 50291 "Theoretical m/z 236.015924, Mass diff 0 (0 ppm), Formula C11H4F2NO3"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1926 239.00291 79639 "Theoretical m/z 239.003501, Mass diff 0 (0 ppm), Formula C7H6ClF2N2O3"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1927 240.99757 4112806 "Theoretical m/z 240.998022, Mass diff 0 (0 ppm), Formula C10H4ClF2N2O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1928 242.00581 1279056 "Theoretical m/z 242.006334, Mass diff 0 (0 ppm), Formula C7H8Cl2F2N3"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1929 246.98367 100821 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1930 248.98016 83634 "Theoretical m/z 248.980928, Mass diff 0 (0 ppm), Formula C6H6Cl2F3N2O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1931 248.9865 48588 "Theoretical m/z 248.986708, Mass diff 0 (0 ppm), Formula C11H3ClFN2O2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1932 249.9944 112801 "Theoretical m/z 249.99502, Mass diff 0 (0 ppm), Formula C8H7Cl2FN3O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1933 251.02658 84213 "Theoretical m/z 251.026823, Mass diff 0 (0 ppm), Formula C11H5F2N2O3"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1934 252.03403 720952 "Theoretical m/z 252.03468, Mass diff 0 (0 ppm), Formula C13H12Cl2N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1935 256.96869 464576 "Theoretical m/z 256.969614, Mass diff 0 (0 ppm), Formula C7H5Cl2F2N2O2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1936 257.95212 120792 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1937 258.96021 600062 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1938 261.00433 486923 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1939 268.00449 56951 "Theoretical m/z 268.005585, Mass diff 0.001 (0 ppm), Formula C8H9Cl2FN3O2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1940 268.99277 70677 "Theoretical m/z 268.993623, Mass diff 0 (0 ppm), Formula C13H8Cl2FO"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1941 270.00082 107703 "Theoretical m/z 270.001249, Mass diff 0 (0 ppm), Formula C8H8Cl2F2N3O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1942 270.98462 439596 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1943 274.97897 367619 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1944 276.97476 4577284 "Theoretical m/z 276.975842, Mass diff 0.001 (0 ppm), Formula C7H6Cl2F3N2O2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1945 280.02945 127558 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1946 282.0246 396042 "Theoretical m/z 282.025258, Mass diff 0 (0 ppm), Formula C14H11Cl2FN"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1947 284.96323 117220 "Theoretical m/z 284.963386, Mass diff 0 (0 ppm), Formula C11H4Cl2FN2O2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1948 288.01102 1894072 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1949 290.03122 319337 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1950 298.97946 85527 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1951 302.03137 2921622 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1952 303.0383 181158 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1953 316.00662 372285 "Theoretical m/z 316.006728, Mass diff 0 (0 ppm), Formula C9H10Cl2F2N3O3"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1954 318.00153 484008 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1955 320.04153 58056 "Theoretical m/z 320.042051, Mass diff 0 (0 ppm), Formula C14H14Cl2F2NO"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1956 338.00775 410316 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1957 345.99677 2618042 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1958
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1959 NAME: Chlorantraniliprole
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1960 SCANNUMBER: 5260
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1961 RETENTIONTIME: 6.589343
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1962 PRECURSORMZ: 481.9785
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1963 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1964 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1965 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1966 FORMULA: C18H14N5O2BrCl2
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1967 INCHIKEY: PSOVNZZNOMJUBI-UHFFFAOYSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1968 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1969 SMILES: CN=C(c1cc(C)cc(c1N=C(c1cc(nn1c1ncccc1Cl)Br)O)Cl)O
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1970 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1971 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1972 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1973 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1974 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1975 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1976 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1977 Num Peaks: 4
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1978 283.92297 5735542 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1979 450.93774 4907420 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1980 463.96796 71876 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1981 481.97949 1501231 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1982
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1983 NAME: Clofentezine
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1984 SCANNUMBER: 9818
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1985 RETENTIONTIME: 7.397017
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1986 PRECURSORMZ: 303.0207
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1987 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1988 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1989 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1990 FORMULA: C14H8N4Cl2
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1991 INCHIKEY: UXADOQPNKNTIHB-UHFFFAOYSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1992 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1993 SMILES: Clc1ccccc1c1nnc(nn1)c1ccccc1Cl
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1994 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1995 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1996 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1997 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1998 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
1999 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2000 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2001 Num Peaks: 5
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2002 92.0498 44376 "Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2003 102.03414 382179 "Theoretical m/z 102.033822, Mass diff 0 (3.11 ppm), SMILES N=CC=1C=CC=CC1, Annotation [C7H7N-3H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2004 120.04463 495630
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2005 130.04021 2783936 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2006 138.01057 2494447 "Theoretical m/z 138.010502, Mass diff 0 (0.5 ppm), SMILES ClC=1C=CC=CC1C=N, Annotation [C7H6ClN-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2007
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2008 NAME: Cyprodinil
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2009 SCANNUMBER: 5584
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2010 RETENTIONTIME: 6.669806
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2011 PRECURSORMZ: 226.1346
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2012 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2013 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2014 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2015 FORMULA: C14H15N3
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2016 INCHIKEY: HAORKNGNJCEJBX-UHFFFAOYSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2017 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2018 SMILES: Cc1nc(Nc2ccccc2)nc(c1)C1CC1
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2019 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2020 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2021 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2022 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2023 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2024 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2025 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2026 Num Peaks: 68
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2027 89.03882 250501 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2028 91.05441 2917894 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2029 92.0498 1832571 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2030 92.06236 327913 "Theoretical m/z 92.062054, Mass diff 0 (3.33 ppm), SMILES C(=CC1CC1)CC, Annotation [C7H12-4H]+, Rule of HR False"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2031 93.0575 7935048 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2032 94.06544 551055 "Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2033 95.04928 1106686
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2034 104.04984 578815 "Theoretical m/z 104.049478, Mass diff 0 (3.48 ppm), SMILES C=1C=CC(=CC1)NC, Annotation [C7H9N-3H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2035 105.04505 751939 "Theoretical m/z 105.044725, Mass diff 0 (3.1 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-3H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2036 106.06546 3348979 "Theoretical m/z 106.065126, Mass diff 0 (3.15 ppm), SMILES N=C(C=CC1CC1)C, Annotation [C7H11N-3H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2037 107.07314 366893 "Theoretical m/z 107.072951, Mass diff 0 (1.77 ppm), SMILES N=C(C=CC1CC1)C, Annotation [C7H11N-2H]+, Rule of HR False"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2038 108.06842 996581
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2039 108.08108 5293585 "Theoretical m/z 108.080776, Mass diff 0 (2.81 ppm), SMILES N=C(C=CC1CC1)C, Annotation [C7H11N-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2040 109.0761 435067 "Theoretical m/z 109.076025, Mass diff 0 (0.69 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2+H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2041 110.06014 373109
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2042 115.0543 340655 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2043 116.0497 1136768 "Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2044 117.0574 936588 "Theoretical m/z 117.057299, Mass diff 0 (0.87 ppm), SMILES N(=C)C(=CCC)C1CC1, Annotation [C8H13N-6H]+, Rule of HR False"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2045 118.05279 3491518 "Theoretical m/z 118.05255, Mass diff 0 (2.03 ppm), SMILES N=1C=NC(=CC1)C2CC2, Annotation [C7H8N2-2H]+, Rule of HR False"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2046 118.06519 1243941 "Theoretical m/z 118.065124, Mass diff 0 (0.56 ppm), SMILES N(=C)C(=CCC)C1CC1, Annotation [C8H13N-5H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2047 119.06059 3591314 "Theoretical m/z 119.060375, Mass diff 0 (1.81 ppm), SMILES N=1C=NC(=CC1)C2CC2, Annotation [C7H8N2-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2048 123.09197 364628 "Theoretical m/z 123.091673, Mass diff 0 (2.41 ppm), SMILES N=1C=NC(=CC1C)CC, Annotation [C7H10N2+H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2049 124.07606 563904
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2050 130.06528 192669 "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2051 131.06062 1377516 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2052 132.06825 1932161
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2053 133.07642 3211678 "Theoretical m/z 133.076023, Mass diff 0 (2.99 ppm), SMILES N=1C=NC(=CC1C)C2CC2, Annotation [C8H10N2-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2054 134.06033 753709
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2055 142.06525 584454 "Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2056 143.06068 1778669 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2057 143.07307 279220 "Theoretical m/z 143.073499, Mass diff 0 (0 ppm), Formula C10H9N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2058 144.05594 191195 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2059 144.08099 2104332 "Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2060 145.07616 882365 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2061 149.07127 251299
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2062 156.06825 169085 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2063 157.0762 329957 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2064 158.0838 181590 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2065 159.09198 963940 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2066 165.06998 303199 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2067 167.06058 287846 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2068 167.07332 1087973
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2069 168.06824 523675 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2070 168.08109 896186 "Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2071 169.07619 575896 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2072 170.0843 204211
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2073 171.09184 238779 "Theoretical m/z 171.091668, Mass diff 0 (1 ppm), SMILES N(=CNC=1C=CC=CC1)CC2CC2, Annotation [C11H14N2-3H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2074 181.07629 410526 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2075 182.08427 540213 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2076 182.09682 243307 "Theoretical m/z 182.096974, Mass diff 0 (0 ppm), Formula C13H12N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2077 183.07944 619682
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2078 183.09206 583441 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2079 184.08746 1461784 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2080 185.10789 904319 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2081 191.07323 180652
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2082 193.07642 1237200 "Theoretical m/z 193.076573, Mass diff 0 (0 ppm), Formula C13H9N2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2083 194.08405 2240403
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2084 196.08698 270421 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2085 197.09528 430359
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2086 198.10313 664506 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2087 199.11044 212040
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2088 207.0918 1191559 "Theoretical m/z 207.092223, Mass diff 0 (0 ppm), Formula C14H11N2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2089 208.10004 666594
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2090 209.10754 1644491 "Theoretical m/z 209.107873, Mass diff 0 (0 ppm), Formula C14H13N2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2091 210.10275 4134248 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2092 211.11086 699261
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2093 224.1181 912227 "Theoretical m/z 224.118772, Mass diff 0 (0 ppm), Formula C14H14N3"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2094 226.13422 16374867 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2095
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2096 NAME: Cyromazine_1
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2097 SCANNUMBER: 614
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2098 RETENTIONTIME: 0.7250975
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2099 PRECURSORMZ: 167.1043
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2100 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2101 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2102 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2103 FORMULA: C6H10N6
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2104 INCHIKEY: LVQDKIWDGQRHTE-UHFFFAOYSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2105 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2106 SMILES: N=c1[nH]c(=NC2CC2)[nH]c(=N)[nH]1
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2107 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2108 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2109 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2110 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2111 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2112 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2113 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2114 Num Peaks: 9
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2115 85.05116 569181 "Theoretical m/z 85.050869, Mass diff 0 (3.43 ppm), SMILES N=CNC(=N)N, Annotation [C2H6N4-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2116 108.05576 364390 "Theoretical m/z 108.05562, Mass diff 0 (1.3 ppm), SMILES N=CNC=NC1CC1, Annotation [C5H9N3-3H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2117 110.0462 49797 "Theoretical m/z 110.046121, Mass diff 0 (0.72 ppm), SMILES N=C1NC(=N)NCN1, Annotation [C3H7N5-3H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2118 125.08251 178192 "Theoretical m/z 125.082172, Mass diff 0 (2.7 ppm), SMILES N=CNC(=NC1CC1)N, Annotation [C5H10N4-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2119 127.07288 24861 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2120 139.07271 33973 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2121 150.0777 7345 "Theoretical m/z 150.077417, Mass diff 0 (1.89 ppm), SMILES N=CNC(=N)NC=NC1CC1, Annotation [C6H11N5-3H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2122 151.07292 35146 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2123 167.10403 54669 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2124
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2125 NAME: Cyromazine_2
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2126 SCANNUMBER: 946
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2127 RETENTIONTIME: 1.057777
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2128 PRECURSORMZ: 167.1043
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2129 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2130 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2131 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2132 FORMULA: C6H10N6
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2133 INCHIKEY: LVQDKIWDGQRHTE-UHFFFAOYSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2134 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2135 SMILES: N=c1[nH]c(=NC2CC2)[nH]c(=N)[nH]1
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2136 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2137 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2138 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2139 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2140 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2141 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2142 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2143 Num Peaks: 12
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2144 85.05095 323769
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2145 100.08693 5287
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2146 108.05576 223896 "Theoretical m/z 108.05562, Mass diff 0 (1.3 ppm), SMILES N=CNC=NC1CC1, Annotation [C5H9N3-3H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2147 110.0462 30873 "Theoretical m/z 110.046121, Mass diff 0 (0.72 ppm), SMILES N=C1NC(=N)NCN1, Annotation [C3H7N5-3H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2148 112.06189 4105 "Theoretical m/z 112.061771, Mass diff 0 (1.06 ppm), SMILES N=C1NC(=N)NCN1, Annotation [C3H7N5-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2149 125.08213 95867 "Theoretical m/z 125.082172, Mass diff 0 (0.34 ppm), SMILES N=CNC(=NC1CC1)N, Annotation [C5H10N4-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2150 127.07288 11228 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2151 139.07271 22781 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2152 150.0777 3986 "Theoretical m/z 150.077417, Mass diff 0 (1.89 ppm), SMILES N=CNC(=N)NC=NC1CC1, Annotation [C6H11N5-3H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2153 151.07292 16833 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2154 155.01868 3272
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2155 167.10403 33800 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2156
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2157 NAME: Dimoxystrobin
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2158 SCANNUMBER: 7508
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2159 RETENTIONTIME: 7.042906
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2160 PRECURSORMZ: 327.1716
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2161 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2162 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2163 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2164 FORMULA: C19H22N2O3
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2165 INCHIKEY: WXUZAHCNPWONDH-UHFFFAOYSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2166 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2167 SMILES: CON=C(c1ccccc1COc1cc(C)ccc1C)C(=NC)O
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2168 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2169 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2170 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2171 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2172 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2173 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2174 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2175 Num Peaks: 25
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2176 89.03882 267042 "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2177 91.05465 1177860 "Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2178 92.05786 587003
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2179 106.06546 63219 "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2180 116.0497 4287725 "Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2181 117.0574 207058 "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2182 118.06553 62777 "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2183 121.06523 72575 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2184 121.08883 992075 "Theoretical m/z 121.089149, Mass diff 0 (0 ppm), Formula C8H11N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2185 122.09238 613096
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2186 134.06033 559976 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2187 135.08092 79495 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2188 148.07639 58182 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2189 148.11266 1671042 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2190 149.10986 53924
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2191 149.11572 1649040
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2192 178.0778 129475 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2193 180.08119 207313 "Theoretical m/z 180.081324, Mass diff 0 (0 ppm), Formula C13H10N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2194 193.10162 104706 "Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2195 194.09711 110382 "Theoretical m/z 194.096974, Mass diff -0.001 (0 ppm), Formula C14H12N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2196 195.10469 223024 "Theoretical m/z 195.104799, Mass diff 0 (0 ppm), Formula C14H13N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2197 221.09647 105352 "Theoretical m/z 221.09664, Mass diff 0 (0 ppm), Formula C16H13O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2198 222.09152 46935 "Theoretical m/z 222.091889, Mass diff 0 (0 ppm), Formula C15H12NO"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2199 222.10396 66419
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2200 223.09956 719508
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2201
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2202 NAME: Fenazaquin
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2203 SCANNUMBER: 11226
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2204 RETENTIONTIME: 7.977267
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2205 PRECURSORMZ: 307.1813
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2206 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2207 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2208 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2209 FORMULA: C20H22N2O
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2210 INCHIKEY: DMYHGDXADUDKCQ-UHFFFAOYSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2211 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2212 SMILES: CC(c1ccc(cc1)CCOc1ncnc2c1cccc2)(C)C
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2213 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2214 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2215 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2216 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2217 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2218 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2219 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2220 Num Peaks: 14
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2221 91.05441 199112 "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2222 103.05439 73599 "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2223 104.04984 64148 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2224 105.0702 917430 "Theoretical m/z 105.069873, Mass diff 0 (3.11 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2225 117.06997 181158 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2226 119.0857 712865 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2227 121.10135 76811 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2228 130.02905 143777 "Theoretical m/z 130.028747, Mass diff 0 (2.33 ppm), SMILES OCC=1C=CC=CC1N=C, Annotation [C8H9NO-5H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2229 131.08598 2116571 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2230 133.10155 485868 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2231 145.10149 85536 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2232 146.10915 4833104 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2233 147.05551 4215618 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2234 161.13255 3701806 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2235
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2236 NAME: Fenhexamid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2237 SCANNUMBER: 5614
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2238 RETENTIONTIME: 6.679342
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2239 PRECURSORMZ: 302.0717
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2240 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2241 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2242 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2243 FORMULA: C14H17NO2Cl2
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2244 INCHIKEY: VDLGAVXLJYLFDH-UHFFFAOYSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2245 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2246 SMILES: OC(=Nc1ccc(c(c1Cl)Cl)O)C1(C)CCCCC1
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2247 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2248 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2249 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2250 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2251 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2252 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2253 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2254 Num Peaks: 6
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2255 95.01299 111399 "Theoretical m/z 95.013304, Mass diff 0 (0 ppm), Formula C5H3O2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2256 97.10134 4001007 "Theoretical m/z 97.101177, Mass diff 0 (1.68 ppm), SMILES CC1CCCCC1, Annotation [C7H14-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2257 142.00574 470488 "Theoretical m/z 142.00542, Mass diff 0 (2.25 ppm), SMILES ClC1=CC(N)=CC=C1O, Annotation [C6H6ClNO-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2258 143.0134 1124724 "Theoretical m/z 143.013245, Mass diff 0 (1.08 ppm), SMILES ClC1=CC(N)=CC=C1O, Annotation [C6H6ClNO]+, Rule of HR False"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2259 177.98218 162637 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2260 302.0708 49250 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2261
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2262 NAME: Fenpyroximate
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2263 SCANNUMBER: 10879
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2264 RETENTIONTIME: 7.825895
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2265 PRECURSORMZ: 422.2081
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2266 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2267 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2268 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2269 FORMULA: C24H27N3O4
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2270 INCHIKEY: YYJNOYZRYGDPNH-UHFFFAOYSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2271 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2272 SMILES: Cc1nn(c(c1C=NOCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2273 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2274 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2275 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2276 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2277 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2278 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2279 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2280 Num Peaks: 90
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2281 91.04206 117996 "Theoretical m/z 91.042199, Mass diff 0 (0 ppm), Formula C6H5N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2282 91.05465 106024 "Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2283 92.0498 87696 "Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2284 93.05774 260654 "Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2285 94.04169 108699 "Theoretical m/z 94.041314, Mass diff 0 (4 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2286 95.04953 62385 "Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2287 95.06073 350683 "Theoretical m/z 95.060375, Mass diff 0 (3.74 ppm), SMILES N1=C(C=CN1C)C, Annotation [C5H8N2-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2288 96.06861 923552 "Theoretical m/z 96.0682, Mass diff 0 (4.27 ppm), SMILES N1=C(C=CN1C)C, Annotation [C5H8N2]+, Rule of HR False"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2289 104.04984 232471 "Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2290 106.06546 218843 "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2291 107.02439 77423 "Theoretical m/z 107.024538, Mass diff 0 (0 ppm), Formula C5H3N2O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2292 107.04966 430579 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2293 109.04004 148437 "Theoretical m/z 109.039636, Mass diff 0 (3.71 ppm), SMILES OC1=CC(=NN1C)C, Annotation [C5H8N2O-3H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2294 110.0716 266167 "Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CCC(=NNC)C, Annotation [C5H11N3-3H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2295 111.05566 267693 "Theoretical m/z 111.055286, Mass diff 0 (3.37 ppm), SMILES OC1=CC(=NN1C)C, Annotation [C5H8N2O-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2296 112.06348 143921
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2297 113.07121 165810 "Theoretical m/z 113.070936, Mass diff 0 (2.42 ppm), SMILES OC1=CC(=NN1C)C, Annotation [C5H8N2O+H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2298 117.05774 475621 "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2299 118.06553 207059 "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2300 121.0638 98676
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2301 121.07632 211577 "Theoretical m/z 121.076573, Mass diff 0 (0 ppm), Formula C7H9N2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2302 122.07175 1015735 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2303 123.05569 588803 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2304 124.05084 136544 "Theoretical m/z 124.050536, Mass diff 0 (2.45 ppm), SMILES ON=CCC(=NNC)C, Annotation [C5H11N3O-5H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2305 129.05762 234973 "Theoretical m/z 129.057849, Mass diff 0 (0 ppm), Formula C9H7N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2306 130.06567 646047 "Theoretical m/z 130.065674, Mass diff -0.001 (0 ppm), Formula C9H8N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2307 131.06102 64470 "Theoretical m/z 131.060923, Mass diff -0.001 (0 ppm), Formula C8H7N2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2308 131.07352 162979 "Theoretical m/z 131.073499, Mass diff -0.001 (0 ppm), Formula C9H9N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2309 132.04504 124496 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2310 132.06866 204911
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2311 135.04469 1656891 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2312 136.05099 82782 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2313 137.05911 95506
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2314 138.06671 5569473 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2315 139.0507 103856 "Theoretical m/z 139.050752, Mass diff 0 (0 ppm), Formula C6H7N2O2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2316 141.05769 86459 "Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2317 142.05298 63910
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2318 142.0657 196862 "Theoretical m/z 142.065674, Mass diff -0.001 (0 ppm), Formula C10H8N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2319 143.06068 233150 "Theoretical m/z 143.060923, Mass diff 0 (0 ppm), Formula C9H7N2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2320 143.07355 214610 "Theoretical m/z 143.073499, Mass diff -0.001 (0 ppm), Formula C10H9N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2321 144.0448 925002 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2322 144.06847 64229 "Theoretical m/z 144.068748, Mass diff 0 (0 ppm), Formula C9H8N2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2323 144.08099 258802 "Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2324 145.0527 116335 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2325 145.06537 86828 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2326 145.07661 796518 "Theoretical m/z 145.076573, Mass diff -0.001 (0 ppm), Formula C9H9N2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2327 146.06033 143788 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2328 146.08401 227348 "Theoretical m/z 146.084398, Mass diff 0 (0 ppm), Formula C9H10N2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2329 155.04976 327910 "Theoretical m/z 155.04969, Mass diff -0.001 (0 ppm), Formula C11H7O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2330 155.06065 279544 "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2331 156.06877 75745 "Theoretical m/z 156.068748, Mass diff -0.001 (0 ppm), Formula C10H8N2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2332 157.05295 67758
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2333 157.0614 631707 "Theoretical m/z 157.061317, Mass diff -0.001 (0 ppm), Formula C6H9N2O3"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2334 157.0762 440265 "Theoretical m/z 157.076573, Mass diff 0 (0 ppm), Formula C10H9N2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2335 158.06033 63862 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2336 158.08434 1135306 "Theoretical m/z 158.084398, Mass diff 0 (0 ppm), Formula C10H10N2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2337 159.06828 1092296 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2338 159.09198 191557 "Theoretical m/z 159.092223, Mass diff 0 (0 ppm), Formula C10H11N2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2339 160.07613 68662 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2340 169.07677 248853 "Theoretical m/z 169.076573, Mass diff -0.001 (0 ppm), Formula C11H9N2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2341 170.06049 475510 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2342 170.0843 65958
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2343 171.05582 124587 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2344 171.09184 186652 "Theoretical m/z 171.092223, Mass diff 0 (0 ppm), Formula C11H11N2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2345 172.07626 63322 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2346 172.08717 90299 "Theoretical m/z 172.087472, Mass diff 0 (0 ppm), Formula C10H10N3"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2347 173.07166 613565 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2348 174.07939 186701 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2349 174.10281 124566 "Theoretical m/z 174.103122, Mass diff 0 (0 ppm), Formula C10H12N3"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2350 183.0555 60224 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2351 185.0714 282332 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2352 186.05576 83272 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2353 186.10275 837404 "Theoretical m/z 186.103122, Mass diff 0 (0 ppm), Formula C11H12N3"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2354 187.08711 307005 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2355 187.11115 179545
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2356 188.08208 68182 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2357 188.09454 56664 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2358 189.10245 172485 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2359 197.0715 161124 "Theoretical m/z 197.071488, Mass diff -0.001 (0 ppm), Formula C12H9N2O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2360 198.07919 265419
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2361 199.07426 148687
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2362 199.08707 368116 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2363 200.08215 638373 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2364 201.10309 239504 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2365 202.09793 790032 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2366 214.09836 4878472 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2367 215.10576 1548726
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2368 230.09335 285190 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2369 231.10078 772223
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2370 366.14682 271014 "Theoretical m/z 366.145381, Mass diff -0.002 (0 ppm), Formula C20H20N3O4"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2371
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2372 NAME: Flonicamid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2373 SCANNUMBER: 1609
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2374 RETENTIONTIME: 1.603478
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2375 PRECURSORMZ: 230.054
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2376 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2377 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2378 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2379 FORMULA: C9H6N3OF3
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2380 INCHIKEY: RLQJEEJISHYWON-UHFFFAOYSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2381 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2382 SMILES: N#CCN=C(c1cnccc1C(F)(F)F)O
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2383 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2384 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2385 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2386 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2387 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2388 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2389 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2390 Num Peaks: 22
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2391 98.04052 1513015 "Theoretical m/z 98.040602, Mass diff 0 (0 ppm), Formula C5H5FN"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2392 101.01998 130358 "Theoretical m/z 101.020282, Mass diff 0 (0 ppm), Formula C5H3F2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2393 126.03515 270418 "Theoretical m/z 126.035517, Mass diff 0 (0 ppm), Formula C6H5FNO"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2394 128.0309 1130827 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2395 129.03873 894240
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2396 134.04785 187862
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2397 135.03584 106359 "Theoretical m/z 135.035851, Mass diff -0.001 (0 ppm), Formula C7H4FN2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2398 136.04333 85854
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2399 140.03102 72212 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2400 144.02579 576288 "Theoretical m/z 144.026095, Mass diff 0 (0 ppm), Formula C6H4F2NO"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2401 146.02148 1739781 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2402 147.02966 723489
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2403 148.03722 5717933 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2404 153.04604 178370 "Theoretical m/z 153.046416, Mass diff 0 (0 ppm), Formula C7H6FN2O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2405 155.04199 750642 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2406 156.02586 62411 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2407 164.03217 431199 "Theoretical m/z 164.032323, Mass diff 0 (0 ppm), Formula C6H5F3NO"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2408 174.01654 1374723 "Theoretical m/z 174.016673, Mass diff 0 (0 ppm), Formula C7H3F3NO"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2409 175.0481 152887 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2410 176.0318 1685318 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2411 183.0369 1014810 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2412 203.04269 761411 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2413
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2414 NAME: Fluoxastrobin
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2415 SCANNUMBER: 7721
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2416 RETENTIONTIME: 7.061409
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2417 PRECURSORMZ: 459.0882
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2418 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2419 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2420 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2421 FORMULA: C21H16N4O5ClF
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2422 INCHIKEY: UFEODZBUAFNAEU-UHFFFAOYSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2423 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2424 SMILES: CON=C(c1ccccc1Oc1ncnc(c1F)Oc1ccccc1Cl)C1=NOCCO1
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2425 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2426 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2427 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2428 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2429 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2430 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2431 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2432 Num Peaks: 85
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2433 90.03426 262008 "Theoretical m/z 90.034374, Mass diff 0 (0 ppm), Formula C6H4N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2434 93.0339 81235 "Theoretical m/z 93.033489, Mass diff 0 (4.42 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2435 95.04953 126363 "Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2436 104.04984 132927 "Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2437 105.04505 96553 "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2438 106.02911 119639 "Theoretical m/z 106.029289, Mass diff 0 (0 ppm), Formula C6H4NO"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2439 111.04436 132213 "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2440 118.05279 109270 "Theoretical m/z 118.053098, Mass diff 0 (0 ppm), Formula C7H6N2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2441 119.03689 143696 "Theoretical m/z 119.036566, Mass diff 0 (2.72 ppm), SMILES N=COC=1C=CC=CC1, Annotation [C7H7NO-2H]+, Rule of HR False"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2442 120.04464 501451 "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES N=COC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2443 122.04026 150489 "Theoretical m/z 122.040602, Mass diff 0 (0 ppm), Formula C7H5FN"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2444 129.01041 330269 "Theoretical m/z 129.010176, Mass diff 0 (1.82 ppm), SMILES ClC=1C=CC=CC1O, Annotation [C6H5ClO+H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2445 129.04503 292390 "Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2446 130.02905 326516 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2447 130.04021 649052 "Theoretical m/z 130.040522, Mass diff 0 (0 ppm), Formula C7H4N3"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2448 132.04463 118853 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2449 134.04034 93930 "Theoretical m/z 134.040602, Mass diff 0 (0 ppm), Formula C8H5FN"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2450 138.011 2207225 "Theoretical m/z 138.011052, Mass diff 0 (0 ppm), Formula C7H5ClN"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2451 138.99483 184424 "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1OC, Annotation [C7H7ClO-3H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2452 139.00627 992155 "Theoretical m/z 139.006301, Mass diff -0.001 (0 ppm), Formula C6H4ClN2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2453 144.03229 102927 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2454 145.04005 956703 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2455 150.03526 1178492 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2456 151.00616 106379 "Theoretical m/z 151.006301, Mass diff 0 (0 ppm), Formula C7H4ClN2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2457 154.04019 85122 "Theoretical m/z 154.040522, Mass diff 0 (0 ppm), Formula C9H4N3"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2458 157.04028 88434 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2459 159.036 96008 "Theoretical m/z 159.035851, Mass diff -0.001 (0 ppm), Formula C9H4FN2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2460 160.02722 141264 "Theoretical m/z 160.027765, Mass diff 0 (0 ppm), Formula C5H7ClN3O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2461 160.04352 103289
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2462 161.03488 323066 "Theoretical m/z 161.035102, Mass diff 0 (0 ppm), Formula C8H5N2O2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2463 162.03548 140596 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2464 162.04268 203634 "Theoretical m/z 162.043415, Mass diff 0 (0 ppm), Formula C5H9ClN3O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2465 162.0554 114359 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2466 163.00633 194952 "Theoretical m/z 163.006301, Mass diff -0.001 (0 ppm), Formula C8H4ClN2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2467 163.05046 168483 "Theoretical m/z 163.050752, Mass diff 0 (0 ppm), Formula C8H7N2O2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2468 164.03441 768408 "Theoretical m/z 164.034768, Mass diff 0 (0 ppm), Formula C8H6NO3"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2469 168.00159 464518 "Theoretical m/z 168.00163, Mass diff -0.001 (0 ppm), Formula C8H4ClFN"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2470 170.03549 190735 "Theoretical m/z 170.035437, Mass diff -0.001 (0 ppm), Formula C9H4N3O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2471 175.03069 390492 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2472 176.0387 156295 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2473 178.02998 1064297 "Theoretical m/z 178.030432, Mass diff 0 (0 ppm), Formula C9H5FNO2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2474 179.00104 397625 "Theoretical m/z 179.001215, Mass diff 0 (0 ppm), Formula C8H4ClN2O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2475 183.99632 171687 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2476 188.03847 7591765 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2477 188.05785 92062
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2478 189.04591 91704 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2479 190.04181 129380
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2480 191.02574 180590 "Theoretical m/z 191.026368, Mass diff 0 (0 ppm), Formula C11H8ClO"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2481 202.04166 121581 "Theoretical m/z 202.042352, Mass diff 0 (0 ppm), Formula C12H9ClN"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2482 205.04123 347646 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2483 205.06093 241613 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2484 214.00674 231209 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2485 214.0412 97985 "Theoretical m/z 214.041665, Mass diff 0 (0 ppm), Formula C11H5FN3O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2486 216.05721 78878 "Theoretical m/z 216.058002, Mass diff 0 (0 ppm), Formula C13H11ClN"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2487 218.03612 98376 "Theoretical m/z 218.03658, Mass diff 0 (0 ppm), Formula C10H5FN3O2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2488 223.00748 102872 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2489 223.9912 115573 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2490 225.05933 90781 "Theoretical m/z 225.059479, Mass diff 0 (0 ppm), Formula C11H11ClFN2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2491 228.04449 112509 "Theoretical m/z 228.044939, Mass diff 0 (0 ppm), Formula C16H6NO"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2492 229.02827 136264 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2493 230.03622 724472 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2494 240.04454 142077 "Theoretical m/z 240.044939, Mass diff 0 (0 ppm), Formula C17H6NO"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2495 241.05283 128789 "Theoretical m/z 241.053251, Mass diff 0 (0 ppm), Formula C14H10ClN2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2496 244.05261 88750 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2497 246.0312 274116 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2498 251.06181 83031 "Theoretical m/z 251.062066, Mass diff 0 (0 ppm), Formula C15H8FN2O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2499 252.06947 77596 "Theoretical m/z 252.070378, Mass diff 0 (0 ppm), Formula C12H12ClFN3"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2500 255.03178 103007 "Theoretical m/z 255.032516, Mass diff 0 (0 ppm), Formula C14H8ClN2O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2501 257.04721 91609 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2502 266.01273 226670 "Theoretical m/z 266.013257, Mass diff 0 (0 ppm), Formula C11H6ClFN3O2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2503 274.06223 117152 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2504 277.06509 115503 "Theoretical m/z 277.065627, Mass diff 0 (0 ppm), Formula C13H11ClFN4"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2505 278.07285 221625 "Theoretical m/z 278.073652, Mass diff 0 (0 ppm), Formula C18H13ClN"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2506 279.05734 137186 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2507 280.06467 243149 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2508 304.0531 127719 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2509 306.0679 3047910 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2510 313.04251 87383 "Theoretical m/z 313.04316, Mass diff 0 (0 ppm), Formula C18H11ClFO2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2511 315.03339 303129 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2512 318.06851 266951 "Theoretical m/z 318.068567, Mass diff 0 (0 ppm), Formula C20H13ClNO"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2513 331.0636 304000 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2514 340.02972 444209 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2515 342.04449 118004 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2516 367.03973 216560 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2517 383.03424 104628 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2518
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2519 NAME: Flutolanil
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2520 SCANNUMBER: 3979
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2521 RETENTIONTIME: 6.193638
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2522 PRECURSORMZ: 324.1214
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2523 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2524 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2525 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2526 FORMULA: C17H16NO2F3
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2527 INCHIKEY: PTCGDEVVHUXTMP-UHFFFAOYSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2528 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2529 SMILES: CC(Oc1cccc(c1)N=C(c1ccccc1C(F)(F)F)O)C
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2530 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2531 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2532 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2533 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2534 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2535 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2536 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2537 Num Peaks: 12
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2538 111.04436 4020810 "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2539 121.03985 3392917
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2540 130.02905 2402830 "Theoretical m/z 130.029289, Mass diff 0 (0 ppm), Formula C8H4NO"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2541 145.02599 877135 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2542 166.06538 168609 "Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2543 173.02094 3306207 "Theoretical m/z 173.021424, Mass diff 0 (0 ppm), Formula C8H4F3O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2544 194.0601 203214 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2545 214.06641 383897 "Theoretical m/z 214.066817, Mass diff 0 (0 ppm), Formula C13H9FNO"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2546 222.05511 217155 "Theoretical m/z 222.055503, Mass diff 0 (0 ppm), Formula C14H8NO2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2547 242.05533 161728
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2548 242.06139 15929322 "Theoretical m/z 242.061732, Mass diff 0 (0 ppm), Formula C14H9FNO2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2549 262.06796 878870 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2550
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2551 NAME: Furalaxyl
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2552 SCANNUMBER: 3970
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2553 RETENTIONTIME: 6.193638
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2554 PRECURSORMZ: 302.1392
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2555 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2556 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2557 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2558 FORMULA: C17H19NO4
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2559 INCHIKEY: CIEXPHRYOLIQQD-ZDUSSCGKSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2560 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2561 SMILES: COC(=O)C(N(c1c(C)cccc1C)C(=O)c1ccco1)C
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2562 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2563 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2564 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2565 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2566 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2567 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2568 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2569 Num Peaks: 1
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2570 95.01299 22120298 "Theoretical m/z 95.01276, Mass diff 0 (2.42 ppm), SMILES O=CC=1OC=CC1, Annotation [C5H4O2-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2571
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2572 NAME: Imazalil
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2573 SCANNUMBER: 2732
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2574 RETENTIONTIME: 3.913752
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2575 PRECURSORMZ: 297.0566
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2576 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2577 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2578 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2579 FORMULA: C14H14N2OCl2
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2580 INCHIKEY: PZBPKYOVPCNPJY-AWEZNQCLSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2581 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2582 SMILES: C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2583 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2584 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2585 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2586 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2587 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2588 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2589 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2590 Num Peaks: 17
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2591 102.04659 83349 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2592 109.0761 370634 "Theoretical m/z 109.076573, Mass diff 0 (0 ppm), Formula C6H9N2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2593 122.99966 169161 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2594 129.07021 173674 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2595 137.01562 175055 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2596 138.02319 151710
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2597 141.0703 676682 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2598 149.01559 103927 "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2599 150.02344 201572
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2600 158.97626 8128112 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2601 164.03893 173925
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2602 172.99223 1736974 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2603 175.03131 122074 "Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2604 176.0387 901695
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2605 186.97179 139839 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2606 200.98682 142186 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2607 255.00883 411510 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2608
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2609 NAME: Imidacloprid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2610 SCANNUMBER: 2109
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2611 RETENTIONTIME: 3.079668
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2612 PRECURSORMZ: 256.0602
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2613 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2614 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2615 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2616 FORMULA: C9H10N5O2Cl
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2617 INCHIKEY: YWTYJOPNNQFBPC-UHFFFAOYSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2618 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2619 SMILES: O=N(=O)NC1=NCCN1Cc1ccc(nc1)Cl
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2620 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2621 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2622 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2623 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2624 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2625 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2626 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2627 Num Peaks: 36
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2628 99.05553 45726 "Theoretical m/z 99.055838, Mass diff 0 (0 ppm), Formula C4H7N2O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2629 105.04505 49039 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2630 106.06546 54345 "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2631 107.06065 64812 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2632 113.00283 42520 "Theoretical m/z 113.002679, Mass diff 0 (1.34 ppm), SMILES ClC1=NC=CC=C1, Annotation [C5H4ClN]+, Rule of HR False"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2633 119.04804 44604
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2634 119.06059 69901 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2635 120.05593 48869 "Theoretical m/z 120.056172, Mass diff 0 (0 ppm), Formula C6H6N3"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2636 126.01085 269914 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2637 127.01869 53555 "Theoretical m/z 127.018327, Mass diff 0 (2.86 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN]+, Rule of HR False"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2638 128.02625 263416 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2639 131.06062 65155 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2640 132.05562 39478 "Theoretical m/z 132.056172, Mass diff 0 (0 ppm), Formula C7H6N3"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2641 133.06364 158210
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2642 133.076 126641 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2643 134.07159 138270 "Theoretical m/z 134.071822, Mass diff 0 (0 ppm), Formula C7H8N3"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2644 141.02173 133666 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2645 146.05891 66316
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2646 146.0717 317182 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2647 147.06651 418911 "Theoretical m/z 147.067071, Mass diff 0 (0 ppm), Formula C7H7N4"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2648 148.08702 165957 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2649 158.07153 211685 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2650 159.06667 39062 "Theoretical m/z 159.067071, Mass diff 0 (0 ppm), Formula C8H7N4"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2651 159.07906 265140
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2652 166.01717 43422 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2653 167.03738 137027 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2654 173.08266 507123 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2655 174.09048 481291
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2656 175.09782 2784924 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2657 180.03256 49532 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2658 181.02791 160573 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2659 191.09306 100802 "Theoretical m/z 191.093286, Mass diff 0 (0 ppm), Formula C9H11N4O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2660 194.04849 73037 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2661 208.05171 91411
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2662 209.05724 1316587
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2663 209.05885 3531093 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2664
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2665 NAME: Mandipropamid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2666 SCANNUMBER: 7168
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2667 RETENTIONTIME: 6.964275
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2668 PRECURSORMZ: 412.1314
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2669 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2670 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2671 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2672 FORMULA: C23H22NO4Cl
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2673 INCHIKEY: KWLVWJPJKJMCSH-JOCHJYFZSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2674 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2675 SMILES: C#CCOC(c1ccc(cc1)Cl)C(=NCCc1ccc(c(c1)OC)OCC#C)O
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2676 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2677 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2678 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2679 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2680 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2681 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2682 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2683 Num Peaks: 5
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2684 204.10207 530532 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2685 328.11053 16472820 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2686 356.10495 7175862 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2687 412.04471 215694
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2688 412.13226 2828841 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2689
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2690 NAME: Mepanipyrim
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2691 SCANNUMBER: 7089
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2692 RETENTIONTIME: 6.936112
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2693 PRECURSORMZ: 224.1185
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2694 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2695 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2696 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2697 FORMULA: C14H13N3
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2698 INCHIKEY: CIFWZNRJIBNXRE-UHFFFAOYSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2699 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2700 SMILES: CC#Cc1nc(Nc2ccccc2)nc(c1)C
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2701 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2702 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2703 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2704 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2705 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2706 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2707 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2708 Num Peaks: 102
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2709 89.03882 517274 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2710 90.03403 2492239 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2711 91.04182 279822 "Theoretical m/z 91.041647, Mass diff 0 (1.9 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-2H]+, Rule of HR False"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2712 91.05441 689902 "Theoretical m/z 91.054223, Mass diff 0 (2.05 ppm), SMILES C(#CCC=CC)C, Annotation [C7H10-3H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2713 92.0498 1156467 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2714 93.0575 1581720 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2715 94.04169 907699
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2716 94.06544 4247548 "Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2717 95.04928 7648441
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2718 96.04461 836099
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2719 104.04984 9863130 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2720 105.04505 4799141 "Theoretical m/z 105.044725, Mass diff 0 (3.1 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-3H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2721 105.05748 280682 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2722 106.05285 481449
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2723 106.06546 21345988 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2724 107.06065 1636304 "Theoretical m/z 107.060375, Mass diff 0 (2.57 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2725 107.07314 792818 "Theoretical m/z 107.072953, Mass diff 0 (1.75 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N]+, Rule of HR False"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2726 115.05464 3041902 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2727 116.0497 1214108 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2728 117.0574 623912 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2729 118.05279 352181 "Theoretical m/z 118.052552, Mass diff 0 (2.02 ppm), SMILES C(#CC)C=1N=CN=CC1, Annotation [C7H6N2]+, Rule of HR False"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2730 118.06553 2089902 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2731 119.06059 6016274 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2732 121.07632 4716914 "Theoretical m/z 121.076025, Mass diff 0 (2.44 ppm), SMILES N=CNC=1C=CC=CC1, Annotation [C7H8N2+H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2733 122.06017 546355
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2734 124.07606 570495
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2735 128.04958 351035 "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2736 128.06239 268794 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2737 129.04503 342815 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2738 129.05762 223642 "Theoretical m/z 129.057849, Mass diff 0 (0 ppm), Formula C9H7N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2739 129.07021 809903 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2740 130.04021 505143 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2741 130.05293 226615
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2742 130.06528 631733 "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2743 131.06062 6745162 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2744 132.06825 1922003
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2745 139.05466 759207 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2746 139.08679 888214
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2747 140.0497 2660486 "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2748 141.05769 432867 "Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2749 142.06525 4535240 "Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2750 143.06068 6551342 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2751 143.07307 827696 "Theoretical m/z 143.073499, Mass diff 0 (0 ppm), Formula C10H9N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2752 146.06033 239932
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2753 146.0717 582762 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2754 147.07945 1981982
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2755 149.07127 472905
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2756 152.06248 907036
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2757 153.06992 747588 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2758 154.06532 634466 "Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2759 155.06065 477098 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2760 156.06825 343240 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2761 156.08081 938982 "Theoretical m/z 156.081324, Mass diff 0 (0 ppm), Formula C11H10N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2762 157.0762 689823 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2763 157.08888 215289
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2764 158.08434 241364 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2765 159.09198 967686 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2766 160.07613 1334605
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2767 165.05745 274138
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2768 166.06538 1659086 "Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2769 167.06058 783829 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2770 167.07332 1978108
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2771 168.06824 5290008 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2772 168.08109 220063 "Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2773 169.06438 286507
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2774 169.07619 592750 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2775 170.0968 225887 "Theoretical m/z 170.096974, Mass diff 0 (0 ppm), Formula C12H12N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2776 178.06569 490619 "Theoretical m/z 178.065674, Mass diff -0.001 (0 ppm), Formula C13H8N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2777 179.06082 272597 "Theoretical m/z 179.060923, Mass diff 0 (0 ppm), Formula C12H7N2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2778 179.07304 1573880
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2779 180.08119 4503916 "Theoretical m/z 180.081324, Mass diff 0 (0 ppm), Formula C13H10N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2780 181.07629 4276790 "Theoretical m/z 181.076573, Mass diff 0 (0 ppm), Formula C12H9N2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2781 181.08871 558180
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2782 182.08427 8178091 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2783 182.09682 299282 "Theoretical m/z 182.096974, Mass diff 0 (0 ppm), Formula C13H12N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2784 183.07944 1118528
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2785 183.09206 3652070 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2786 184.08746 3084619 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2787 184.09952 366883 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2788 185.0714 378043
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2789 190.06572 671329 "Theoretical m/z 190.065674, Mass diff -0.001 (0 ppm), Formula C14H8N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2790 191.06046 256444 "Theoretical m/z 191.060923, Mass diff 0 (0 ppm), Formula C13H7N2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2791 191.07323 287427
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2792 192.06876 5238670
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2793 193.07642 340761 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2794 194.0717 335171 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2795 194.08405 455850
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2796 195.09225 1664615 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2797 196.0995 1003846
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2798 197.09528 319437
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2799 197.10789 734438 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2800 205.07669 7605397 "Theoretical m/z 205.076573, Mass diff -0.001 (0 ppm), Formula C14H9N2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2801 206.08452 12079029
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2802 207.0798 627312
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2803 207.0918 5892684 "Theoretical m/z 207.092223, Mass diff 0 (0 ppm), Formula C14H11N2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2804 208.08714 6327165 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2805 208.09923 895713
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2806 209.09537 7619410
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2807 221.09558 532629
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2808 222.10307 5281894 "Theoretical m/z 222.103122, Mass diff 0 (0 ppm), Formula C14H12N3"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2809 223.11121 2054946
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2810 224.119 13923746 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2811
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2812 NAME: Dinotefuran
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2813 SCANNUMBER: 1471
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2814 RETENTIONTIME: 1.502809
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2815 PRECURSORMZ: 203.1141
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2816 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2817 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2818 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2819 FORMULA: C7H14N4O3
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2820 INCHIKEY: YKBZOVFACRVRJN-ZCFIWIBFSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2821 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2822 SMILES: CN=C(NN(=O)=O)NCC1COCC1
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2823 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2824 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2825 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2826 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2827 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2828 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2829 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2830 Num Peaks: 13
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2831 87.07939 212770
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2832 100.0872 147065 "Theoretical m/z 100.086925, Mass diff 0 (2.75 ppm), SMILES N(=C(N)NCC)C, Annotation [C4H11N3-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2833 101.09495 14292
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2834 112.08705 103076 "Theoretical m/z 112.086923, Mass diff 0 (1.13 ppm), SMILES N(=C(N)NCCC)C, Annotation [C5H13N3-3H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2835 113.09509 522233
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2836 114.10273 536607 "Theoretical m/z 114.102573, Mass diff 0 (1.38 ppm), SMILES N(=C(N)NCCC)C, Annotation [C5H13N3-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2837 127.11057 50518
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2838 128.11842 69200 "Theoretical m/z 128.118229, Mass diff 0 (1.49 ppm), SMILES N(=C(N)NCCCC)C, Annotation [C6H15N3-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2839 129.08989 1106553
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2840 129.12611 128089
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2841 157.12112 345152
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2842 173.11627 46987
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2843 203.11415 399504 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2844
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2845 NAME: Metaflumizone
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2846 SCANNUMBER: 8648
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2847 RETENTIONTIME: 7.19479
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2848 PRECURSORMZ: 507.1251
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2849 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2850 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2851 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2852 FORMULA: C24H16N4O2F6
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2853 INCHIKEY: MIFOMMKAVSCNKQ-UHFFFAOYSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2854 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2855 SMILES: N#Cc1ccc(cc1)CC(=NN=C(Nc1ccc(cc1)OC(F)(F)F)O)c1cccc(c1)C(F)(F)F
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2856 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2857 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2858 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2859 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2860 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2861 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2862 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2863 Num Peaks: 33
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2864 89.03882 112603 "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2865 92.0498 159120 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2866 93.0575 96261 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2867 110.06045 137716 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2868 116.0497 2188022 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2869 128.04958 82526 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2870 159.04192 72170 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2871 171.04201 111513 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2872 174.05289 67561 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2873 176.03242 127986 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2874 177.04025 145377 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2875 178.04784 4081576 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2876 190.065 44917 "Theoretical m/z 190.065515, Mass diff 0 (0 ppm), Formula C6H9F5N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2877 191.07323 105042 "Theoretical m/z 191.073299, Mass diff 0 (0 ppm), Formula C9H8FN4"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2878 204.02695 55744 "Theoretical m/z 204.027238, Mass diff 0 (0 ppm), Formula C8H5F3NO2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2879 218.08452 1276107
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2880 219.09236 53088 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2881 220.05638 42611 "Theoretical m/z 220.057395, Mass diff 0 (0 ppm), Formula C12H8F2NO"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2882 221.05324 329863 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2883 233.05731 59799 "Theoretical m/z 233.05781, Mass diff 0 (0 ppm), Formula C14H8F3"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2884 238.06659 64784 "Theoretical m/z 238.066817, Mass diff 0 (0 ppm), Formula C15H9FNO"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2885 240.06252 447032 "Theoretical m/z 240.063624, Mass diff 0.001 (0 ppm), Formula C12H9F3NO"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2886 245.07082 222043 "Theoretical m/z 245.071329, Mass diff 0 (0 ppm), Formula C8H10F5N2O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2887 247.06392 273902 "Theoretical m/z 247.063129, Mass diff -0.001 (0 ppm), Formula C11H8FN4O2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2888 247.06705 1414469 "Theoretical m/z 247.067151, Mass diff 0 (0 ppm), Formula C16H8FN2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2889 260.0687 348712 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2890 267.07318 2569566 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2891 273.06406 84541 "Theoretical m/z 273.065101, Mass diff 0 (0 ppm), Formula C12H9F4N2O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2892 273.07617 78440 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2893 286.07156 143270
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2894 287.07932 2154516 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2895 288.0871 575359
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2896 330.08609 207585 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2897
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2898 NAME: Metalaxyl
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2899 SCANNUMBER: 3592
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2900 RETENTIONTIME: 5.550616
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2901 PRECURSORMZ: 280.1547
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2902 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2903 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2904 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2905 FORMULA: C15H21NO4
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2906 INCHIKEY: ZQEIXNIJLIKNTD-LBPRGKRZSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2907 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2908 SMILES: COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2909 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2910 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2911 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2912 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2913 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2914 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2915 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2916 Num Peaks: 24
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2917 91.05441 81742 "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2918 105.06991 446715 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2919 117.0574 85397 "Theoretical m/z 117.057301, Mass diff 0 (0.85 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-4H]+, Rule of HR False"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2920 118.06519 181419 "Theoretical m/z 118.065126, Mass diff 0 (0.54 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-3H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2921 119.0857 203031 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2922 120.081 86040 "Theoretical m/z 120.080776, Mass diff 0 (1.87 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2923 121.08883 168662 "Theoretical m/z 121.088601, Mass diff 0 (1.89 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N]+, Rule of HR False"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2924 130.06528 459915 "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2925 131.0731 294735 "Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2926 132.08089 1629425 "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2927 133.08878 1053467 "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2928 134.09659 2186175 "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2929 144.08099 390383 "Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2930 145.08881 2412390 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2931 146.09682 729220 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2932 147.10434 123350
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2933 148.11217 2255058 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2934 150.09151 223495 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2935 158.0966 105904 "Theoretical m/z 158.096974, Mass diff 0 (0 ppm), Formula C11H12N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2936 160.11201 8036024 "Theoretical m/z 160.112624, Mass diff 0 (0 ppm), Formula C11H14N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2937 162.12798 1800051 "Theoretical m/z 162.128275, Mass diff 0 (0 ppm), Formula C11H16N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2938 164.10716 139534 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2939 192.13879 614235 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2940 220.13348 136200 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2941
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2942 NAME: Myclobutanil
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2943 SCANNUMBER: 4181
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2944 RETENTIONTIME: 6.259462
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2945 PRECURSORMZ: 289.1221
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2946 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2947 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2948 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2949 FORMULA: C15H17N4Cl
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2950 INCHIKEY: HZJKXKUJVSEEFU-HNNXBMFYSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2951 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2952 SMILES: CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2953 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2954 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2955 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2956 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2957 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2958 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2959 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2960 Num Peaks: 18
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2961 89.03882 46919 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2962 98.99973 29039 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2963 115.05431 84807 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2964 116.06212 93918 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2965 125.01308 47666
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2966 125.01533 2894088 "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2967 128.04958 45144 "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2968 130.06528 66651 "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2969 137.01562 42490 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2970 149.01559 47429 "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2971 150.0106 90969 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2972 151.03107 531808 "Theoretical m/z 151.031453, Mass diff 0 (0 ppm), Formula C9H8Cl"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2973 153.06992 32172 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2974 164.02652 222253 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2975 166.04185 38601 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2976 168.09337 31175
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2977 175.03131 41390 "Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2978 178.04208 93247 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2979
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2980 NAME: Oxadixyl
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2981 SCANNUMBER: 3029
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2982 RETENTIONTIME: 4.402048
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2983 PRECURSORMZ: 279.1344
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2984 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2985 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2986 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2987 FORMULA: C14H18N2O4
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2988 INCHIKEY: UWVQIROCRJWDKL-UHFFFAOYSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2989 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2990 SMILES: COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2991 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2992 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2993 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2994 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2995 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2996 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2997 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2998 Num Peaks: 7
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
2999 102.05517 448694 "Theoretical m/z 102.055503, Mass diff 0 (0 ppm), Formula C4H8NO2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3000 132.08089 139055 "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3001 133.08878 111093 "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3002 160.07613 49235 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3003 192.10234 94587 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3004 219.11325 4470994 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3005 279.13367 216370 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3006
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3007 NAME: Prochloraz
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3008 SCANNUMBER: 7968
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3009 RETENTIONTIME: 7.089308
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3010 PRECURSORMZ: 376.0388
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3011 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3012 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3013 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3014 FORMULA: C15H16N3O2Cl3
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3015 INCHIKEY: TVLSRXXIMLFWEO-UHFFFAOYSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3016 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3017 SMILES: CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3018 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3019 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3020 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3021 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3022 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3023 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3024 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3025 Num Peaks: 3
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3026 265.95453 2776909 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3027 308.00125 53942956 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3028 376.03964 3704219 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3029
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3030 NAME: Prometon_1
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3031 SCANNUMBER: 2214
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3032 RETENTIONTIME: 3.185351
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3033 PRECURSORMZ: 226.1667
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3034 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3035 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3036 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3037 FORMULA: C10H19N5O
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3038 INCHIKEY: ISEUFVQQFVOBCY-UHFFFAOYSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3039 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3040 SMILES: COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3041 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3042 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3043 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3044 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3045 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3046 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3047 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3048 Num Peaks: 16
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3049 85.05116 254026 "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3050 85.07622 1248785 "Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CN)C(C)C, Annotation [C4H10N2-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3051 86.03511 7693232 "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3052 96.05572 2045746 "Theoretical m/z 96.056172, Mass diff 0 (0 ppm), Formula C4H6N3"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3053 97.03974 2776563 "Theoretical m/z 97.040188, Mass diff 0 (0 ppm), Formula C4H5N2O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3054 99.06665 1175450 "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3055 100.05066 9824308 "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CNC(=N)OC, Annotation [C3H7N3O-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3056 110.04619 496522 "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3057 110.0716 223643 "Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3058 114.06643 4195590 "Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N1=C(OC)NCNC1, Annotation [C4H9N3O-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3059 128.08185 3094754 "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N=C(OC)NC=NCC, Annotation [C5H11N3O-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3060 138.07761 783556 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3061 142.07253 19868644 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3062 168.0881 278497 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3063 170.10394 12296676 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3064 184.11964 1858746 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3065
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3066 NAME: Prometon_2
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3067 SCANNUMBER: 2376
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3068 RETENTIONTIME: 3.288845
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3069 PRECURSORMZ: 226.1663
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3070 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3071 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3072 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3073 FORMULA: C10H19N5O
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3074 INCHIKEY: ISEUFVQQFVOBCY-UHFFFAOYSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3075 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3076 SMILES: COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3077 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3078 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3079 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3080 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3081 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3082 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3083 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3084 Num Peaks: 22
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3085 85.05116 203704 "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3086 85.07622 1795800 "Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CN)C(C)C, Annotation [C4H10N2-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3087 86.03511 4360152 "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3088 96.05572 3992152 "Theoretical m/z 96.056172, Mass diff 0 (0 ppm), Formula C4H6N3"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3089 97.03974 3296917 "Theoretical m/z 97.040188, Mass diff 0 (0 ppm), Formula C4H5N2O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3090 99.06665 489124 "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3091 100.05066 11922340 "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CNC(=N)OC, Annotation [C3H7N3O-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3092 110.04619 311190 "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3093 110.0716 143123 "Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3094 113.0825 152844 "Theoretical m/z 113.082721, Mass diff 0 (0 ppm), Formula C4H9N4"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3095 114.06643 5615716 "Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N1=C(OC)NCNC1, Annotation [C4H9N3O-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3096 125.0461 170765 "Theoretical m/z 125.045785, Mass diff 0 (2.52 ppm), SMILES N=C1NC(=NCN1)OC, Annotation [C4H8N4O-3H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3097 127.09787 169642 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3098 128.08185 4145137 "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N=C(OC)NC=NCC, Annotation [C5H11N3O-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3099 129.0112 167032
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3100 138.07761 953215 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3101 142.07253 8482599 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3102 153.07755 208846 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3103 168.0881 343548 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3104 170.10394 12923365 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3105 184.11964 137608 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3106 226.16615 243943 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3107
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3108 NAME: Pymetrozine
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3109 SCANNUMBER: 1328
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3110 RETENTIONTIME: 1.373368
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3111 PRECURSORMZ: 218.1044
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3112 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3113 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3114 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3115 FORMULA: C10H11N5O
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3116 INCHIKEY: QHMTXANCGGJZRX-UHFFFAOYSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3117 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3118 SMILES: CC1=NN=C(N(C1)N=Cc1cccnc1)O
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3119 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3120 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3121 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3122 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3123 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3124 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3125 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3126 Num Peaks: 2
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3127 96.04461 383408 "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3128 105.04506 15166273 "Theoretical m/z 105.044727, Mass diff 0 (3.17 ppm), SMILES N=CC=1C=NC=CC1, Annotation [C6H6N2-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3129
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3130 NAME: Pyracarbolid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3131 SCANNUMBER: 3243
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3132 RETENTIONTIME: 4.72542
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3133 PRECURSORMZ: 218.1182
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3134 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3135 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3136 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3137 FORMULA: C13H15NO2
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3138 INCHIKEY: YPCALTGLHFLNGA-UHFFFAOYSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3139 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3140 SMILES: OC(=Nc1ccccc1)C1=C(C)OCCC1
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3141 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3142 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3143 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3144 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3145 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3146 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3147 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3148 Num Peaks: 8
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3149 92.04956 222486
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3150 95.04928 559755 "Theoretical m/z 95.049142, Mass diff 0 (1.45 ppm), SMILES O1C=C(C)CCC1, Annotation [C6H10O-3H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3151 97.02871 2882447 "Theoretical m/z 97.028403, Mass diff 0 (3.16 ppm), SMILES OCC=C(OC)C, Annotation [C5H10O2-5H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3152 97.06489 514552 "Theoretical m/z 97.064792, Mass diff 0 (1.01 ppm), SMILES O1C(=CCCC1)C, Annotation [C6H10O-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3153 105.04477 279492
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3154 107.04936 2653095 "Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3155 115.03907 949155
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3156 125.05998 14590636 "Theoretical m/z 125.060255, Mass diff 0 (0 ppm), Formula C7H9O2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3157
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3158 NAME: Pyrimethanil
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3159 SCANNUMBER: 3684
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3160 RETENTIONTIME: 5.598423
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3161 PRECURSORMZ: 200.1186
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3162 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3163 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3164 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3165 FORMULA: C12H13N3
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3166 INCHIKEY: ZLIBICFPKPWGIZ-UHFFFAOYSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3167 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3168 SMILES: Cc1cc(C)nc(n1)Nc1ccccc1
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3169 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3170 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3171 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3172 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3173 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3174 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3175 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3176 Num Peaks: 43
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3177 91.05441 269141 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3178 92.0498 1006183 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3179 93.0575 798806 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3180 95.04928 864623
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3181 105.04505 538940 "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3182 107.06065 6806452 "Theoretical m/z 107.060375, Mass diff 0 (2.57 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3183 115.05464 651194 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3184 116.0497 189558 "Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3185 117.0574 297627 "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3186 118.05279 470418 "Theoretical m/z 118.05255, Mass diff 0 (2.03 ppm), SMILES N=CNC=1C=CC=CC1, Annotation [C7H8N2-2H]+, Rule of HR False"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3187 118.06519 941436 "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3188 119.06059 1862863 "Theoretical m/z 119.060375, Mass diff 0 (1.81 ppm), SMILES N=CNC=1C=CC=CC1, Annotation [C7H8N2-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3189 125.07124 2658422
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3190 129.07021 373721 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3191 131.06062 510426 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3192 132.08089 163131 "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3193 139.05466 180641 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3194 140.0497 332716 "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3195 141.05769 348146 "Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3196 142.06525 1271766 "Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3197 143.06068 2584610 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3198 143.07307 643411 "Theoretical m/z 143.073499, Mass diff 0 (0 ppm), Formula C10H9N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3199 154.06532 150404 "Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3200 155.06065 150810 "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3201 156.06825 358067 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3202 156.08081 843618 "Theoretical m/z 156.081324, Mass diff 0 (0 ppm), Formula C11H10N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3203 158.08434 235445 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3204 158.0966 250403 "Theoretical m/z 158.096974, Mass diff 0 (0 ppm), Formula C11H12N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3205 159.09198 1057014 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3206 166.06538 692025 "Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3207 167.07332 885398
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3208 168.06824 6869380 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3209 173.10771 334158 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3210 173.50755 193551
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3211 181.07629 2021052 "Theoretical m/z 181.076573, Mass diff 0 (0 ppm), Formula C12H9N2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3212 182.08163 471666
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3213 182.08427 7602030 "Theoretical m/z 182.084398, Mass diff 0 (0 ppm), Formula C12H10N2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3214 183.09206 8147444 "Theoretical m/z 183.092223, Mass diff 0 (0 ppm), Formula C12H11N2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3215 184.08679 232595 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3216 185.09505 609372
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3217 198.10313 499158 "Theoretical m/z 198.103122, Mass diff -0.001 (0 ppm), Formula C12H12N3"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3218 199.11044 154902
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3219 200.11862 13352280 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3220
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3221 NAME: Pyriproxyfen
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3222 SCANNUMBER: 10159
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3223 RETENTIONTIME: 7.483148
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3224 PRECURSORMZ: 322.1441
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3225 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3226 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3227 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3228 FORMULA: C20H19NO3
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3229 INCHIKEY: NHDHVHZZCFYRSB-INIZCTEOSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3230 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3231 SMILES: CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3232 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3233 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3234 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3235 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3236 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3237 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3238 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3239 Num Peaks: 21
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3240 91.05465 1995486 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3241 95.04953 2794273 "Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3242 96.04461 57722984 "Theoretical m/z 96.044393, Mass diff 0 (2.25 ppm), SMILES OC1=NC=CC=C1, Annotation [C5H5NO+H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3243 105.04505 1487815
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3244 105.0702 2138528 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3245 115.05464 2166874 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3246 119.04944 13154060 "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3247 128.06239 2789226 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3248 129.07021 18069414 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3249 133.06531 2250340 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3250 134.07285 5007071 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3251 141.07028 4802710 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3252 153.07043 578116 "Theoretical m/z 153.070425, Mass diff -0.001 (0 ppm), Formula C12H9"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3253 155.06065 601649
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3254 157.06509 3489445 "Theoretical m/z 157.06534, Mass diff 0 (0 ppm), Formula C11H9O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3255 170.07298 834102
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3256 181.06517 682957 "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3257 185.05991 13867037 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3258 186.06801 602621
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3259 194.07315 653455 "Theoretical m/z 194.073165, Mass diff -0.001 (0 ppm), Formula C14H10O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3260 199.07576 804230 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3261
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3262 NAME: Mepronil
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3263 SCANNUMBER: 5448
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3264 RETENTIONTIME: 6.63015
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3265 PRECURSORMZ: 270.1492
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3266 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3267 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3268 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3269 FORMULA: C17H19NO2
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3270 INCHIKEY: BCTQJXQXJVLSIG-UHFFFAOYSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3271 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3272 SMILES: CC(Oc1cccc(c1)N=C(c1ccccc1C)O)C
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3273 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3274 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3275 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3276 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3277 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3278 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3279 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3280 Num Peaks: 8
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3281 91.05465 4818532 "Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3282 107.04936 268915 "Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES OCC=1C=CC=CC1, Annotation [C7H8O-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3283 108.0449 232011 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3284 109.0651 1528311 "Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES OCC=1C=CC=CC1, Annotation [C7H8O+H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3285 111.04436 177960 "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3286 119.04979 16405699 "Theoretical m/z 119.04969, Mass diff -0.001 (0 ppm), Formula C8H7O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3287 119.0592 353581
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3288 136.03949 166339 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3289
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3290 NAME: Spiroxamine_2
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3291 SCANNUMBER: 3190
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3292 RETENTIONTIME: 4.628222
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3293 PRECURSORMZ: 298.2747
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3294 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3295 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3296 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3297 FORMULA: C18H35NO2
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3298 INCHIKEY: PUYXTUJWRLOUCW-PQUAAJSLSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3299 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3300 SMILES: CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3301 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3302 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3303 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3304 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3305 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3306 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3307 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3308 Num Peaks: 4
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3309 100.11219 10585697 "Theoretical m/z 100.112072, Mass diff 0 (1.18 ppm), SMILES N(C)(CC)CCC, Annotation [C6H15N-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3310 102.09142 415934 "Theoretical m/z 102.091343, Mass diff 0 (0.76 ppm), SMILES OCCN(C)CC, Annotation [C5H13NO-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3311 126.12786 286929 "Theoretical m/z 126.127725, Mass diff 0 (1.07 ppm), SMILES N(CC)(CCC)CCC, Annotation [C8H19N-3H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3312 144.13857 10367585 "Theoretical m/z 144.138294, Mass diff 0 (1.92 ppm), SMILES OC(C)CN(CC)CCC, Annotation [C8H19NO-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3313
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3314 NAME: Tebufenpyrad
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3315 SCANNUMBER: 8797
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3316 RETENTIONTIME: 7.223254
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3317 PRECURSORMZ: 334.1692
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3318 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3319 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3320 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3321 FORMULA: C18H24N3OCl
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3322 INCHIKEY: ZZYSLNWGKKDOML-UHFFFAOYSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3323 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3324 SMILES: CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)C(C)(C)C)C
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3325 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3326 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3327 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3328 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3329 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3330 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3331 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3332 Num Peaks: 17
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3333 90.01088 682936 "Theoretical m/z 90.010502, Mass diff 0 (4.2 ppm), SMILES ClC=CNC, Annotation [C3H6ClN-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3334 91.05441 694638 "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3335 105.0702 2926113 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3336 107.08593 482744 "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3337 117.02172 17275010 "Theoretical m/z 117.021398, Mass diff 0 (2.75 ppm), SMILES ClC=1C=NN(C1)C, Annotation [C4H5ClN2+H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3338 117.06997 1213127 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3339 119.0857 4335492 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3340 130.02946 271510 "Theoretical m/z 130.029221, Mass diff 0 (1.84 ppm), SMILES ClC1=CNN=C1CC, Annotation [C5H7ClN2]+, Rule of HR False"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3341 131.08559 179894 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3342 132.09351 4494128 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3343 145.05318 15327344 "Theoretical m/z 145.052702, Mass diff 0 (3.3 ppm), SMILES ClC1=CN(N=C1CC)C, Annotation [C6H9ClN2+H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3344 145.10149 224176 "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3345 147.11679 8812113 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3346 171.03239 1499108 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3347 188.05853 456215 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3348 200.05861 396435 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3349 334.16821 933979 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3350
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3351 NAME: Terbumeton_1
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3352 SCANNUMBER: 2214
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3353 RETENTIONTIME: 3.185351
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3354 PRECURSORMZ: 226.1667
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3355 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3356 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3357 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3358 FORMULA: C10H19N5O
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3359 INCHIKEY: BCQMBFHBDZVHKU-UHFFFAOYSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3360 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3361 SMILES: CCN=c1nc([nH]c(n1)OC)NC(C)(C)C
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3362 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3363 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3364 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3365 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3366 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3367 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3368 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3369 Num Peaks: 16
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3370 85.05116 254026 "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3371 85.07622 1248785 "Theoretical m/z 85.076025, Mass diff 0 (2.29 ppm), SMILES N(=C)C=NCC, Annotation [C4H8N2+H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3372 86.03511 7693232 "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3373 96.05572 2045746 "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(C=NCC)=CN, Annotation [C4H9N3-3H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3374 97.03974 2776563 "Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3375 99.06665 1175450 "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3376 100.05066 9824308 "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CN=C(OC)N, Annotation [C3H7N3O-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3377 110.04619 496522 "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3378 110.0716 223643 "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3379 114.06643 4195590 "Theoretical m/z 114.066191, Mass diff 0 (2.1 ppm), SMILES N1=CNC(=NC1)OC, Annotation [C4H7N3O+H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3380 128.08185 3094754 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3381 138.07761 783556 "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N1=CNC(=NC1=NCC)N, Annotation [C5H9N5-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3382 142.07253 19868644 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3383 168.0881 278497 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3384 170.10394 12296676 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3385 184.11964 1858746 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3386
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3387 NAME: Terbumeton_2
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3388 SCANNUMBER: 2376
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3389 RETENTIONTIME: 3.288845
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3390 PRECURSORMZ: 226.1663
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3391 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3392 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3393 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3394 FORMULA: C10H19N5O
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3395 INCHIKEY: BCQMBFHBDZVHKU-UHFFFAOYSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3396 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3397 SMILES: CCN=c1nc([nH]c(n1)OC)NC(C)(C)C
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3398 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3399 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3400 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3401 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3402 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3403 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3404 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3405 Num Peaks: 22
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3406 85.05116 203704 "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3407 85.07622 1795800 "Theoretical m/z 85.076025, Mass diff 0 (2.29 ppm), SMILES N(=C)C=NCC, Annotation [C4H8N2+H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3408 86.03511 4360152 "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3409 96.05572 3992152 "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(C=NCC)=CN, Annotation [C4H9N3-3H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3410 97.03974 3296917 "Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3411 99.06665 489124 "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3412 100.05066 11922340 "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CN=C(OC)N, Annotation [C3H7N3O-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3413 110.04619 311190 "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3414 110.0716 143123 "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3415 113.0825 152844 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3416 114.06643 5615716 "Theoretical m/z 114.066191, Mass diff 0 (2.1 ppm), SMILES N1=CNC(=NC1)OC, Annotation [C4H7N3O+H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3417 125.0461 170765 "Theoretical m/z 125.045787, Mass diff 0 (2.5 ppm), SMILES N=C1N=CNC(=N1)OC, Annotation [C4H6N4O-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3418 127.09787 169642 "Theoretical m/z 127.098371, Mass diff 0 (0 ppm), Formula C5H11N4"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3419 128.08185 4145137 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3420 129.0112 167032
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3421 138.07761 953215 "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N1=CNC(=NC1=NCC)N, Annotation [C5H9N5-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3422 142.07253 8482599 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3423 153.07755 208846 "Theoretical m/z 153.077091, Mass diff 0 (3 ppm), SMILES N1=CNC(=NC1=NCC)OC, Annotation [C6H10N4O-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3424 168.0881 343548 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3425 170.10394 12923365 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3426 184.11964 137608 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3427 226.16615 243943 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3428
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3429 NAME: Triadimefon
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3430 SCANNUMBER: 4753
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3431 RETENTIONTIME: 6.495691
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3432 PRECURSORMZ: 294.101
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3433 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3434 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3435 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3436 FORMULA: C14H16N3O2Cl
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3437 INCHIKEY: WURBVZBTWMNKQT-ZDUSSCGKSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3438 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3439 SMILES: O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3440 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3441 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3442 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3443 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3444 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3445 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3446 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3447 Num Peaks: 34
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3448 91.05441 220380 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3449 93.03366 110759 "Theoretical m/z 93.033489, Mass diff 0 (1.84 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3450 94.04145 226678 "Theoretical m/z 94.041314, Mass diff 0 (1.45 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3451 95.04928 293143 "Theoretical m/z 95.049139, Mass diff 0 (1.48 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3452 98.99973 2161492 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3453 103.03109 47635 "Theoretical m/z 103.031453, Mass diff 0 (0 ppm), Formula C5H8Cl"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3454 105.04505 158971 "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3455 107.04936 77343 "Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3456 109.0651 56624 "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3457 110.03504 91263 "Theoretical m/z 110.034885, Mass diff 0 (1.41 ppm), SMILES O=CCN1N=CN=C1, Annotation [C4H5N3O-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3458 110.99978 78358 "Theoretical m/z 110.999607, Mass diff 0 (1.56 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3459 111.04436 239293 "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3460 113.0154 1133437 "Theoretical m/z 113.015257, Mass diff 0 (1.27 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3461 119.04944 129126 "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3462 119.06059 60561 "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3463 120.05734 170448 "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3464 121.03985 123630 "Theoretical m/z 121.040188, Mass diff 0 (0 ppm), Formula C6H5N2O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3465 125.01533 88037 "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3466 126.99488 4331208 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3467 127.03099 234800 "Theoretical m/z 127.031453, Mass diff 0 (0 ppm), Formula C7H8Cl"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3468 129.01041 2984985 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3469 133.10155 53571 "Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3470 137.01562 52817 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3471 139.00583 1903109 "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3472 141.0105 4051184 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3473 146.07265 75724 "Theoretical m/z 146.073165, Mass diff 0 (0 ppm), Formula C10H10O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3474 147.08089 154110 "Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3475 155.02592 1609516 "Theoretical m/z 155.026368, Mass diff 0 (0 ppm), Formula C8H8ClO"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3476 159.02092 270169 "Theoretical m/z 159.021282, Mass diff 0 (0 ppm), Formula C7H8ClO2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3477 161.09631 105167 "Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3478 173.50877 58953
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3479 175.07544 124355 "Theoretical m/z 175.075905, Mass diff 0 (0 ppm), Formula C11H11O2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3480 190.09877 46793 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3481 197.073 124633 "Theoretical m/z 197.073318, Mass diff 0 (0 ppm), Formula C11H14ClO"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3482
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3483 NAME: Trifloxystrobin
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3484 SCANNUMBER: 8085
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3485 RETENTIONTIME: 7.117416
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3486 PRECURSORMZ: 409.1378
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3487 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3488 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3489 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3490 FORMULA: C20H19N2O4F3
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3491 INCHIKEY: ONCZDRURRATYFI-UHFFFAOYSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3492 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3493 SMILES: CON=C(c1ccccc1CON=C(c1cccc(c1)C(F)(F)F)C)C(=O)OC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3494 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3495 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3496 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3497 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3498 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3499 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3500 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3501 Num Peaks: 20
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3502 89.03905 311273 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3503 91.05465 552137 "Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3504 105.07049 281496 "Theoretical m/z 105.070425, Mass diff -0.001 (0 ppm), Formula C8H9"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3505 116.05004 3644672 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3506 117.05774 1059431 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3507 118.06553 996646 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3508 119.04944 261371 "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3509 130.06567 752094 "Theoretical m/z 130.065674, Mass diff -0.001 (0 ppm), Formula C9H8N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3510 131.07352 3968814 "Theoretical m/z 131.073499, Mass diff -0.001 (0 ppm), Formula C9H9N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3511 132.04504 549533 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3512 132.08128 1313192 "Theoretical m/z 132.081324, Mass diff -0.001 (0 ppm), Formula C9H10N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3513 134.06033 476020 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3514 145.02644 9201794 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3515 146.06033 1786913 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3516 147.06844 435652 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3517 161.0475 625467
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3518 163.03706 449951 "Theoretical m/z 163.037074, Mass diff -0.001 (0 ppm), Formula C7H6F3O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3519 173.03255 3885334 "Theoretical m/z 173.032658, Mass diff 0 (0 ppm), Formula C7H4F3N2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3520 186.05302 16153518 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3521 206.08214 362046 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3522
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3523 NAME: Zoxamide
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3524 SCANNUMBER: 7511
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3525 RETENTIONTIME: 7.042906
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3526 PRECURSORMZ: 336.0327
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3527 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3528 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3529 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3530 FORMULA: C14H16Cl3NO2
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3531 INCHIKEY: SOUGWDPPRBKJEX-AWEZNQCLSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3532 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3533 SMILES: CCC(C(=O)CCl)(N=C(c1cc(Cl)c(c(c1)Cl)C)O)C
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3534 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3535 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3536 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3537 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3538 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3539 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3540 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3541 Num Peaks: 7
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3542 122.99966 189624 "Theoretical m/z 122.999605, Mass diff 0 (0.45 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-3H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3543 158.97681 2350836 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3544 160.99211 84080 "Theoretical m/z 160.991926, Mass diff 0 (1.14 ppm), SMILES ClC1=CC=CC(Cl)=C1C, Annotation [C7H6Cl2+H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3545 176.98717 132424 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3546 186.97179 7551578 "Theoretical m/z 186.971745, Mass diff -0.001 (0 ppm), Formula C8H5Cl2O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3547 186.98138 1310863
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3548 203.99802 105210 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3549
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3550 NAME: Quinoxyfen
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3551 SCANNUMBER: 10658
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3552 RETENTIONTIME: 7.693292
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3553 PRECURSORMZ: 308.0046
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3554 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3555 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3556 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3557 FORMULA: C15H8NOCl2F
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3558 INCHIKEY: WRPIRSINYZBGPK-UHFFFAOYSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3559 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3560 SMILES: Fc1ccc(cc1)Oc1ccnc2c1c(Cl)cc(c2)Cl
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3561 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3562 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3563 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3564 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3565 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3566 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3567 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3568 Num Peaks: 28
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3569 113.04024 951160 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3570 123.00003 519051 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3571 123.03591 2234640
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3572 133.05254 505534 "Theoretical m/z 133.052764, Mass diff 0 (0 ppm), Formula C8H7NO"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3573 150.01109 1173838 "Theoretical m/z 150.011052, Mass diff -0.001 (0 ppm), Formula C8H5ClN"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3574 162.01112 4388227 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3575 168.02145 1536952 "Theoretical m/z 168.021617, Mass diff 0 (0 ppm), Formula C8H7ClNO"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3576 178.01723 957090
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3577 183.97221 586345 "Theoretical m/z 183.972079, Mass diff -0.001 (0 ppm), Formula C8H4Cl2N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3578 184.97952 1042789 "Theoretical m/z 184.979417, Mass diff -0.001 (0 ppm), Formula C11H2ClO"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3579 196.98022 34758736 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3580 209.06372 991608
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3581 210.0717 743797 "Theoretical m/z 210.071903, Mass diff 0 (0 ppm), Formula C14H9FN"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3582 212.97452 543051
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3583 213.98238 16892596 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3584 217.02182 350576 "Theoretical m/z 217.022031, Mass diff 0 (0 ppm), Formula C13H7ClF"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3585 219.02536 368183 "Theoretical m/z 219.024618, Mass diff -0.001 (0 ppm), Formula C15H4FO"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3586 225.03487 908834
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3587 237.05934 2476225
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3588 238.06659 390133 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3589 244.03317 3467599 "Theoretical m/z 244.03293, Mass diff -0.001 (0 ppm), Formula C14H8ClFN"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3590 245.04095 5069296
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3591 253.02917 653474
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3592 254.03786 417640 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3593 272.02798 14312807 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3594 280.00934 1380984 "Theoretical m/z 280.009608, Mass diff 0 (0 ppm), Formula C14H9Cl2FN"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3595 287.99789 1053238 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3596 308.00415 16622164 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3597
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3598 NAME: Rotenone
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3599 SCANNUMBER: 10564
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3600 RETENTIONTIME: 7.674882
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3601 PRECURSORMZ: 395.1498
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3602 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3603 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3604 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3605 FORMULA: C23H22O6
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3606 INCHIKEY: JUVIOZPCNVVQFO-NDXORKPFSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3607 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3608 SMILES: COc1cc2c(cc1OC)OCC1C2C(=O)c2c(O1)c1CC(Oc1cc2)C(=C)C
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3609 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3610 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3611 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3612 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3613 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3614 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3615 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3616 Num Peaks: 118
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3617 91.05441 20240 "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3618 94.04169 8976 "Theoretical m/z 94.041314, Mass diff 0 (4 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3619 95.04953 15733 "Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3620 96.05724 5644 "Theoretical m/z 96.057515, Mass diff 0 (0 ppm), Formula C6H8O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3621 103.05439 9409 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3622 105.04505 12948
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3623 105.0702 18947 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3624 107.04936 14407 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3625 108.05726 28276 "Theoretical m/z 108.056969, Mass diff 0 (2.69 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O]+, Rule of HR False"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3626 109.0651 27746 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3627 115.05464 7748 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3628 118.04178 6690 "Theoretical m/z 118.041319, Mass diff 0 (3.9 ppm), SMILES O1C=2C=CC=CC2CC1, Annotation [C8H8O-2H]+, Rule of HR False"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3629 119.04944 11358 "Theoretical m/z 119.049144, Mass diff 0 (2.48 ppm), SMILES O1C=2C=CC=CC2CC1, Annotation [C8H8O-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3630 119.0857 16350 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3631 121.06523 31422 "Theoretical m/z 121.064794, Mass diff 0 (3.6 ppm), SMILES O1C=2C=CC=CC2CC1, Annotation [C8H8O+H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3632 122.03665 11422 "Theoretical m/z 122.036231, Mass diff 0 (3.44 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2-2H]+, Rule of HR False"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3633 123.04434 5563 "Theoretical m/z 123.044056, Mass diff 0 (2.31 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3634 124.05232 66924 "Theoretical m/z 124.051881, Mass diff 0 (3.54 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2]+, Rule of HR False"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3635 125.05998 10770 "Theoretical m/z 125.059706, Mass diff 0 (2.19 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2+H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3636 128.06239 12472 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3637 129.07021 21798 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3638 131.04935 9618 "Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3639 132.05725 6374 "Theoretical m/z 132.057515, Mass diff 0 (0 ppm), Formula C9H8O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3640 133.02864 9569 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3641 133.06488 59218 "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3642 135.04427 48791 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3643 135.08092 12734 "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3644 136.05228 31669 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3645 137.05997 22461 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3646 139.07579 190263 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3647 141.07028 6275 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3648 142.07797 14608
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3649 143.08594 13615 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3650 144.05733 5067
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3651 145.0649 8486 "Theoretical m/z 145.064792, Mass diff 0 (0.74 ppm), SMILES O1C=2C=CC=CC2CC1C=C, Annotation [C10H10O-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3652 147.04451 61525 "Theoretical m/z 147.044056, Mass diff 0 (3.09 ppm), SMILES O=CC1=CC=C2OCCC2=C1, Annotation [C9H8O2-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3653 147.08089 94625 "Theoretical m/z 147.080442, Mass diff 0 (3.04 ppm), SMILES O1C=2C=CC=CC2CC1C=C, Annotation [C10H10O+H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3654 148.0522 39063 "Theoretical m/z 148.051881, Mass diff 0 (2.16 ppm), SMILES O=CC1=CC=C2OCCC2=C1, Annotation [C9H8O2]+, Rule of HR False"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3655 149.02341 19610 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3656 149.06003 21143 "Theoretical m/z 149.059706, Mass diff 0 (2.18 ppm), SMILES O=CC1=CC=C2OCCC2=C1, Annotation [C9H8O2+H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3657 150.06783 16274 "Theoretical m/z 150.06808, Mass diff 0 (0 ppm), Formula C9H10O2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3658 151.03905 10391 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3659 151.07541 203001 "Theoretical m/z 151.075905, Mass diff 0 (0 ppm), Formula C9H11O2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3660 152.04688 7942 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3661 152.06248 13044
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3662 153.05467 9160 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3663 155.0705 50109 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3664 155.08604 5247 "Theoretical m/z 155.086075, Mass diff -0.001 (0 ppm), Formula C12H11"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3665 157.06509 11481 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3666 157.10156 7250 "Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3667 159.0446 58047 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3668 160.05222 12860 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3669 161.02338 80194 "Theoretical m/z 161.023324, Mass diff 0 (0.35 ppm), SMILES O=CC1=CC=C2OCCC2=C1O, Annotation [C9H8O3-3H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3670 161.0601 108267 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3671 161.09631 10911 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3672 162.0676 99660 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3673 163.03929 24087 "Theoretical m/z 163.038974, Mass diff 0 (1.94 ppm), SMILES O=CC1=CC=C2OCCC2=C1O, Annotation [C9H8O3-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3674 163.07561 12092 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3675 164.04738 8000 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3676 165.05518 11042 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3677 165.06599 31937
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3678 165.09103 67666 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3679 167.03391 16070 "Theoretical m/z 167.034434, Mass diff 0 (0 ppm), Formula C8H7O4"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3680 167.07042 68033 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3681 167.08607 14650
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3682 169.06497 20549 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3683 170.07298 47466
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3684 171.0444 8000 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3685 171.08104 35499 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3686 173.06004 17137 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3687 174.06767 6932 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3688 175.03938 17059 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3689 175.07544 21766 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3690 176.04684 21189 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3691 177.05479 232262 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3692 178.05867 5911
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3693 178.0625 25475 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3694 179.07047 162479 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3695 181.04948 12121 "Theoretical m/z 181.050084, Mass diff 0 (0 ppm), Formula C9H9O4"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3696 183.08076 4979 "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3697 185.05991 48654 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3698 185.09641 26209 "Theoretical m/z 185.09664, Mass diff 0 (0 ppm), Formula C13H13O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3699 187.03905 10827 "Theoretical m/z 187.038965, Mass diff 0 (0.46 ppm), SMILES O=C1C2=CC=C3OCCC3=C2OCC1, Annotation [C11H10O3-3H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3700 188.04747 5292
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3701 189.05499 13091 "Theoretical m/z 189.054615, Mass diff 0 (1.99 ppm), SMILES O=C1C2=CC=C3OCCC3=C2OCC1, Annotation [C11H10O3-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3702 189.09126 53174 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3703 191.07039 460509 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3704 192.07661 134602
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3705 192.07805 420800
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3706 193.04977 5384 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3707 193.0865 52606 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3708 195.08057 343831 "Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3709 197.05963 10859 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3710 198.06796 244073 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3711 199.07576 11375 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3712 201.09085 5454 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3713 203.07065 271508 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3714 205.0499 11121 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3715 211.07547 11767 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3716 213.05545 8031 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3717 213.09134 496635 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3718 219.06538 18652 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3719 220.07301 15899
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3720 223.07542 20667 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3721 226.06303 9493 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3722 229.08595 8069 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3723 241.08595 34858 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3724 309.07611 9652 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3725 319.09708 7916 "Theoretical m/z 319.097034, Mass diff -0.001 (0 ppm), Formula C20H15O4"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3726 321.11215 19786 "Theoretical m/z 321.112684, Mass diff 0 (0 ppm), Formula C20H17O4"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3727 331.09756 10399 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3728 333.11328 6140 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3729 334.08463 6723
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3730 335.12769 6532 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3731 337.1073 11225 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3732 347.091 7782 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3733 349.10764 9303 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3734 377.13797 5836 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3735
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3736 NAME: Secbumeton_1
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3737 SCANNUMBER: 2214
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3738 RETENTIONTIME: 3.185351
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3739 PRECURSORMZ: 226.1667
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3740 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3741 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3742 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3743 FORMULA: C10H19N5O
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3744 INCHIKEY: ZJMZZNVGNSWOOM-ZETCQYMHSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3745 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3746 SMILES: CCN=c1nc(OC)[nH]c(=NC(CC)C)[nH]1
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3747 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3748 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3749 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3750 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3751 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3752 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3753 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3754 Num Peaks: 16
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3755 85.05116 254026 "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3756 85.07622 1248785 "Theoretical m/z 85.076025, Mass diff 0 (2.29 ppm), SMILES N(=C)C=NCC, Annotation [C4H8N2+H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3757 86.03511 7693232 "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3758 96.05572 2045746 "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N=CNC=NCC, Annotation [C4H9N3-3H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3759 97.03974 2776563 "Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3760 99.06665 1175450 "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3761 100.05066 9824308 "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=C(N=COC)N, Annotation [C3H7N3O-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3762 110.04619 496522 "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3763 110.0716 223643 "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3764 114.06643 4195590 "Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N(=COC)C(=NC)N, Annotation [C4H9N3O-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3765 128.08185 3094754 "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(=COC)C(=NCC)N, Annotation [C5H11N3O-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3766 138.07761 783556 "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3767 142.07253 19868644 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3768 168.0881 278497 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3769 170.10394 12296676 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3770 184.11964 1858746 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3771
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3772 NAME: Secbumeton_2
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3773 SCANNUMBER: 2376
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3774 RETENTIONTIME: 3.288845
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3775 PRECURSORMZ: 226.1663
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3776 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3777 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3778 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3779 FORMULA: C10H19N5O
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3780 INCHIKEY: ZJMZZNVGNSWOOM-ZETCQYMHSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3781 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3782 SMILES: CCN=c1nc(OC)[nH]c(=NC(CC)C)[nH]1
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3783 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3784 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3785 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3786 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3787 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3788 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3789 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3790 Num Peaks: 22
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3791 85.05116 203704 "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3792 85.07622 1795800 "Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CN)C(C)C, Annotation [C4H10N2-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3793 86.03511 4360152 "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3794 96.05572 3992152 "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N=CNC=NCC, Annotation [C4H9N3-3H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3795 97.03974 3296917 "Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3796 99.06665 489124 "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3797 100.05066 11922340 "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=C(N=COC)N, Annotation [C3H7N3O-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3798 110.04619 311190 "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3799 110.0716 143123 "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3800 113.0825 152844 "Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N=C(N)NC=NCC, Annotation [C4H10N4-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3801 114.06643 5615716 "Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N(=COC)C(=NC)N, Annotation [C4H9N3O-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3802 125.0461 170765 "Theoretical m/z 125.045785, Mass diff 0 (2.52 ppm), SMILES N=C1N=C(OC)NCN1, Annotation [C4H8N4O-3H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3803 127.09787 169642 "Theoretical m/z 127.097822, Mass diff 0 (0.38 ppm), SMILES N1=CNCNC1=NCC, Annotation [C5H10N4+H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3804 128.08185 4145137 "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(=COC)C(=NCC)N, Annotation [C5H11N3O-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3805 129.0112 167032
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3806 138.07761 953215 "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3807 142.07253 8482599 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3808 153.07755 208846 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3809 168.0881 343548 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3810 170.10394 12923365 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3811 184.11964 137608 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3812 226.16615 243943 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3813
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3814 NAME: Spiroxamine_1
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3815 SCANNUMBER: 3100
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3816 RETENTIONTIME: 4.508498
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3817 PRECURSORMZ: 298.2746
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3818 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3819 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3820 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3821 FORMULA: C18H35NO2
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3822 INCHIKEY: PUYXTUJWRLOUCW-PQUAAJSLSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3823 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3824 SMILES: CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3825 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3826 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3827 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3828 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3829 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3830 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3831 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3832 Num Peaks: 4
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3833 100.11219 3396827 "Theoretical m/z 100.112072, Mass diff 0 (1.18 ppm), SMILES N(C)(CC)CCC, Annotation [C6H15N-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3834 102.09142 137060 "Theoretical m/z 102.091343, Mass diff 0 (0.76 ppm), SMILES OCCN(C)CC, Annotation [C5H13NO-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3835 126.12786 85740 "Theoretical m/z 126.127725, Mass diff 0 (1.07 ppm), SMILES N(CC)(CCC)CCC, Annotation [C8H19N-3H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3836 144.13857 3215019 "Theoretical m/z 144.138294, Mass diff 0 (1.92 ppm), SMILES OC(C)CN(CC)CCC, Annotation [C8H19NO-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3837
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3838 NAME: Acibenzolar-S-methyl
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3839 SCANNUMBER: 6504
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3840 RETENTIONTIME: 7.209623
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3841 PRECURSORMZ: 210.9997
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3842 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3843 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3844 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3845 FORMULA: C8H6N2OS2
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3846 INCHIKEY: UELITFHSCLAHKR-UHFFFAOYSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3847 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3848 SMILES: CSC(=O)c1cccc2c1snn2
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3849 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3850 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3851 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3852 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3853 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3854 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3855 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3856 Num Peaks: 19
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3857 90.96726 85952 "Theoretical m/z 90.967617, Mass diff 0 (0 ppm), Formula C2H3S2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3858 91.05441 657143 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3859 95.04928 118440 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3860 96.00319 401311
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3861 104.02592 176500 "Theoretical m/z 104.025664, Mass diff 0 (2.46 ppm), SMILES O=CC=1C=CC=CC1, Annotation [C7H6O-2H]+, Rule of HR False"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3862 105.04505 89136 "Theoretical m/z 105.044727, Mass diff 0 (3.08 ppm), SMILES N=NC=1C=CC=CC1, Annotation [C6H6N2-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3863 106.99528 418903 "Theoretical m/z 106.994996, Mass diff 0 (2.65 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-3H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3864 108.00302 780675
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3865 109.0107 470651 "Theoretical m/z 109.010646, Mass diff 0 (0.49 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3866 111.02646 108320 "Theoretical m/z 111.026297, Mass diff 0 (1.47 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S+H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3867 121.01091 958564 "Theoretical m/z 121.011196, Mass diff 0 (0 ppm), Formula C7H5S"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3868 122.01855 285730
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3869 134.99037 663158 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3870 135.99904 120240
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3871 136.00926 5947453
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3872 139.97499 2000969
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3873 152.98305 216362 "Theoretical m/z 152.983267, Mass diff 0 (0 ppm), Formula C7H5S2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3874 167.97003 464522
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3875 210.99977 327401 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3876
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3877 NAME: Bupirimate
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3878 SCANNUMBER: 3267
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3879 RETENTIONTIME: 6.076324
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3880 PRECURSORMZ: 317.1649
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3881 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3882 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3883 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3884 FORMULA: C13H24N4O3S
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3885 INCHIKEY: DSKJPMWIHSOYEA-UHFFFAOYSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3886 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3887 SMILES: CCCCc1c(C)[nH]c(=NCC)nc1OS(=O)(=O)N(C)C
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3888 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3889 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3890 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3891 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3892 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3893 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3894 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3895 Num Peaks: 55
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3896 86.07153 235598 "Theoretical m/z 86.07127, Mass diff 0 (3.02 ppm), SMILES N(=C(N)N)CC, Annotation [C3H9N3-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3897 93.07003 108137 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3898 95.06072 255743 "Theoretical m/z 95.060923, Mass diff 0 (0 ppm), Formula C5H7N2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3899 95.08585 244503 "Theoretical m/z 95.085527, Mass diff 0 (3.4 ppm), SMILES C(=CCCCC)C, Annotation [C7H14-3H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3900 96.04461 1438629 "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3901 96.08099 127976 "Theoretical m/z 96.080774, Mass diff 0 (2.25 ppm), SMILES NC=CCCCC, Annotation [C6H13N-3H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3902 97.03999 368735 "Theoretical m/z 97.039636, Mass diff 0 (3.65 ppm), SMILES OC=NC=NCC, Annotation [C4H8N2O-3H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3903 98.06032 1406789 "Theoretical m/z 98.060589, Mass diff 0 (0 ppm), Formula C5H8NO"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3904 107.07314 137145 "Theoretical m/z 107.073499, Mass diff 0 (0 ppm), Formula C7H9N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3905 108.01175 7604676 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3906 109.0761 227922 "Theoretical m/z 109.076021, Mass diff 0 (0.73 ppm), SMILES N(=CNC(=C)C)CC, Annotation [C6H12N2-3H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3907 110.06014 169356 "Theoretical m/z 110.060042, Mass diff 0 (0.89 ppm), SMILES N=C(O)CCCCC, Annotation [C6H13NO-5H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3908 110.0716 162792 "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3909 110.09671 354193 "Theoretical m/z 110.096422, Mass diff 0 (2.62 ppm), SMILES NC(=CCCCC)C, Annotation [C7H15N-3H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3910 120.081 147452 "Theoretical m/z 120.080771, Mass diff 0 (1.9 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-5H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3911 122.07138 411681 "Theoretical m/z 122.071273, Mass diff 0 (0.88 ppm), SMILES N(=C)C(=NCC)NCC, Annotation [C6H13N3-5H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3912 122.09673 123475 "Theoretical m/z 122.096422, Mass diff 0 (2.53 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-3H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3913 123.05569 195728 "Theoretical m/z 123.055838, Mass diff 0 (0 ppm), Formula C6H7N2O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3914 123.09197 115035 "Theoretical m/z 123.091676, Mass diff 0 (2.39 ppm), SMILES N(=CNC(=CC)C)CC, Annotation [C7H14N2-3H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3915 124.06344 181991
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3916 136.0872 149699 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3917 137.05867 120788
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3918 137.09485 160672
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3919 138.06628 1098460 "Theoretical m/z 138.066192, Mass diff 0 (0.64 ppm), SMILES OC=NC(=NCC)NCC, Annotation [C6H13N3O-5H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3920 138.09154 233604 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3921 138.10286 398553 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3922 139.07446 1057776
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3923 139.12334 148466 "Theoretical m/z 139.122974, Mass diff 0 (2.63 ppm), SMILES N=CNC(=CCCCC)C, Annotation [C8H16N2-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3924 140.10709 5071826 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3925 148.08701 244501 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3926 150.10286 2737236 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3927 151.07442 131788
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3928 151.11079 210989
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3929 151.12326 149447 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3930 152.08211 600122 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3931 164.08234 442472 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3932 165.08989 1444691
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3933 165.10242 2298446 "Theoretical m/z 165.102243, Mass diff 0 (1.07 ppm), SMILES OC1=NCNC(=C1CCCC)C, Annotation [C9H16N2O-3H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3934 166.09755 10809536 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3935 167.10577 1006139
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3936 179.12965 335810 "Theoretical m/z 179.129671, Mass diff -0.001 (0 ppm), Formula C9H15N4"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3937 180.11362 538952 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3938 180.14995 435438 "Theoretical m/z 180.149519, Mass diff 0 (2.39 ppm), SMILES N1=CC(=CNC1=NCC)CCCC, Annotation [C10H17N3+H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3939 182.12912 1149384 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3940 191.11787 124435 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3941 192.14951 246681 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3942 193.13402 1395706 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3943 194.12903 1925937 "Theoretical m/z 194.128788, Mass diff 0 (1.25 ppm), SMILES OC1=NC(=NCC)NC=C1CCCC, Annotation [C10H17N3O-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3944 208.14435 1874942 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3945 209.17653 127377 "Theoretical m/z 209.176622, Mass diff 0 (0 ppm), Formula C11H21N4"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3946 210.15997 6891096 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3947 224.17574 413548 "Theoretical m/z 224.176287, Mass diff 0 (0 ppm), Formula C12H22N3O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3948 237.20732 1204267 "Theoretical m/z 237.207922, Mass diff 0 (0 ppm), Formula C13H25N4"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3949 262.08615 349666
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3950 272.10626 143082 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3951
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3952 NAME: Buprofezin
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3953 SCANNUMBER: 5627
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3954 RETENTIONTIME: 7.028851
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3955 PRECURSORMZ: 306.1638
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3956 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3957 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3958 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3959 FORMULA: C16H23N3OS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3960 INCHIKEY: PRLVTUNWOQKEAI-UHFFFAOYSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3961 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3962 SMILES: CC(N1C(=NC(C)(C)C)SCN(C1=O)c1ccccc1)C
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3963 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3964 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3965 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3966 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3967 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3968 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3969 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3970 Num Peaks: 7
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3971 86.06017 3955916 "Theoretical m/z 86.060039, Mass diff 0 (1.52 ppm), SMILES O=CNC(C)C, Annotation [C4H9NO-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3972 95.04928 722739 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3973 102.03746 765607 "Theoretical m/z 102.037197, Mass diff 0 (2.58 ppm), SMILES SC=NC(C)C, Annotation [C4H9NS-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3974 102.99629 1020337 "Theoretical m/z 102.996609, Mass diff 0 (0 ppm), Formula C2H3N2OS"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3975 106.06516 49438552 "Theoretical m/z 106.065128, Mass diff 0 (0.3 ppm), SMILES C=1C=CC(=CC1)NC, Annotation [C7H9N-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3976 145.04333 786651 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3977 208.05412 1036458 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3978
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3979 NAME: Carboxin
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3980 SCANNUMBER: 2650
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3981 RETENTIONTIME: 5.514598
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3982 PRECURSORMZ: 236.0745
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3983 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3984 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3985 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3986 FORMULA: C12H13NO2S
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3987 INCHIKEY: GYSSRZJIHXQEHQ-UHFFFAOYSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3988 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3989 SMILES: OC(=Nc1ccccc1)C1=C(C)OCCS1
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3990 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3991 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3992 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3993 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3994 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3995 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3996 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3997 Num Peaks: 21
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3998 86.99005 83162 "Theoretical m/z 86.989915, Mass diff 0 (1.55 ppm), SMILES OC(=CS)C, Annotation [C3H6OS-3H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
3999 89.00569 35962 "Theoretical m/z 89.005565, Mass diff 0 (1.4 ppm), SMILES OC(=CS)C, Annotation [C3H6OS-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4000 92.0498 113299 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4001 93.0575 2928372 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4002 94.06519 52720
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4003 95.04928 67153 "Theoretical m/z 95.04914, Mass diff 0 (1.47 ppm), SMILES O(C(=CC)C)CC, Annotation [C6H12O-5H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4004 99.02643 59993 "Theoretical m/z 99.0263, Mass diff 0 (1.31 ppm), SMILES S(C=CC)CC, Annotation [C5H10S-3H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4005 104.04956 151593 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4006 105.04476 45581
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4007 115.02152 31967 "Theoretical m/z 115.021213, Mass diff 0 (2.67 ppm), SMILES O1C(=CSCC1)C, Annotation [C5H8OS-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4008 120.04463 57401 "Theoretical m/z 120.044391, Mass diff 0 (1.99 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4009 124.02155 960327 "Theoretical m/z 124.021545, Mass diff 0 (0.04 ppm), SMILES N=CC(SCC)=CC, Annotation [C6H11NS-5H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4010 128.04956 63924 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4011 132.04463 580531 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4012 138.03711 35055 "Theoretical m/z 138.037745, Mass diff 0 (0 ppm), Formula C7H8NS"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4013 143.01614 2499380 "Theoretical m/z 143.016675, Mass diff 0 (0 ppm), Formula C6H7O2S"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4014 146.06033 163428 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4015 148.02174 69210 "Theoretical m/z 148.021539, Mass diff 0 (1.36 ppm), SMILES SCC=NC=1C=CC=CC1, Annotation [C8H9NS-3H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4016 162.03714 126130 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4017 165.02444 140508
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4018 166.03207 97516 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4019
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4020 NAME: Clethodim_1
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4021 SCANNUMBER: 4128
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4022 RETENTIONTIME: 6.687163
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4023 PRECURSORMZ: 360.1401
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4024 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4025 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4026 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4027 FORMULA: C17H26NO3ClS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4028 INCHIKEY: SILSDTWXNBZOGF-KUZBFYBWSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4029 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4030 SMILES: CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4031 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4032 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4033 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4034 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4035 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4036 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4037 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4038 Num Peaks: 93
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4039 89.0422 26517 "Theoretical m/z 89.04195, Mass diff 0 (2.81 ppm), SMILES S(CC)CC, Annotation [C4H10S-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4040 91.05441 49957 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4041 92.04956 6055
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4042 93.0575 11783 "Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4043 93.07003 33788 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4044 94.06519 21009
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4045 95.04928 65958 "Theoretical m/z 95.049142, Mass diff 0 (1.45 ppm), SMILES O=C(C=CCC)C, Annotation [C6H10O-3H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4046 95.0856 11343 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4047 96.04461 77264 "Theoretical m/z 96.044387, Mass diff 0 (2.32 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-5H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4048 98.06032 83926 "Theoretical m/z 98.060037, Mass diff 0 (2.89 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-3H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4049 103.05439 27407 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4050 105.04505 6981
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4051 105.07019 30263 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4052 106.06516 86354 "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4053 107.04936 34964 "Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4054 107.08563 8621 "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4055 108.0446 28107 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4056 108.08108 167346 "Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4057 109.0651 32723 "Theoretical m/z 109.064788, Mass diff 0 (2.86 ppm), SMILES O=CCC(C)CCC, Annotation [C7H14O-5H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4058 110.06014 31720 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4059 110.09671 12453 "Theoretical m/z 110.096974, Mass diff 0 (0 ppm), Formula C7H12N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4060 111.04435 12775 "Theoretical m/z 111.044056, Mass diff 0 (2.65 ppm), SMILES O=CC(C=O)=CCC, Annotation [C6H8O2-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4061 111.06791 6651
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4062 114.05498 7671 "Theoretical m/z 114.054958, Mass diff 0 (0.19 ppm), SMILES O=CC=C(NO)CC, Annotation [C5H9NO2-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4063 114.0916 11353 "Theoretical m/z 114.091343, Mass diff 0 (2.26 ppm), SMILES O(NCCC)CC=C, Annotation [C6H13NO-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4064 115.0543 6778 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4065 117.05739 8001 "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4066 117.06997 20495 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4067 118.06519 20951 "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4068 119.04944 18911 "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4069 119.06059 9053
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4070 119.0857 23128 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4071 120.04463 7579 "Theoretical m/z 120.044939, Mass diff 0 (0 ppm), Formula C7H6NO"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4072 120.081 8457 "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4073 121.06487 56724 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4074 122.06016 65198 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4075 122.09673 13384 "Theoretical m/z 122.096974, Mass diff 0 (0 ppm), Formula C8H12N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4076 123.04433 7289 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4077 124.03934 5264 "Theoretical m/z 124.039306, Mass diff 0 (0.28 ppm), SMILES O=CC=C(NOC)CC, Annotation [C6H11NO2-5H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4078 124.07605 20748 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4079 127.02138 23658 "Theoretical m/z 127.021209, Mass diff 0 (1.35 ppm), SMILES O=CCCCC(S)C, Annotation [C6H12OS-5H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4080 128.06201 5671 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4081 129.07021 5839 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4082 131.0731 6698 "Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4083 131.08559 5362 "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4084 132.08089 18560 "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4085 133.06488 10377 "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4086 133.10155 8105 "Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4087 134.06033 147188 "Theoretical m/z 134.060589, Mass diff 0 (0 ppm), Formula C8H8NO"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4088 134.09659 13221 "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4089 135.08049 8346 "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4090 136.03949 70010 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4091 136.07568 371565 "Theoretical m/z 136.076239, Mass diff 0 (0 ppm), Formula C8H10NO"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4092 136.11234 9112 "Theoretical m/z 136.112624, Mass diff 0 (0 ppm), Formula C9H14N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4093 137.05997 23108 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4094 138.05496 9422 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4095 138.09154 20890 "Theoretical m/z 138.091889, Mass diff 0 (0 ppm), Formula C8H12NO"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4096 144.08099 5145 "Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4097 145.0649 6292 "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4098 146.06033 26112 "Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4099 146.09634 7672 "Theoretical m/z 146.096974, Mass diff 0 (0 ppm), Formula C10H12N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4100 147.04402 77322 "Theoretical m/z 147.044547, Mass diff 0.001 (3.58 ppm), SMILES ClC=CCONCCC, Annotation [C6H12ClNO-2H]+, Rule of HR False"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4101 147.08089 12959 "Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4102 148.0759 20412 "Theoretical m/z 148.076239, Mass diff 0 (0 ppm), Formula C9H10NO"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4103 149.04733 5916
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4104 149.06003 102646 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4105 150.05499 6525 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4106 150.09151 15556 "Theoretical m/z 150.091889, Mass diff 0 (0 ppm), Formula C9H12NO"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4107 150.12804 6161 "Theoretical m/z 150.128275, Mass diff 0 (0 ppm), Formula C10H16N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4108 152.07053 18217 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4109 158.04488 6800
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4110 160.07613 16467 "Theoretical m/z 160.076239, Mass diff 0 (0 ppm), Formula C10H10NO"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4111 160.11201 5212 "Theoretical m/z 160.112624, Mass diff 0 (0 ppm), Formula C11H14N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4112 161.0601 8950 "Theoretical m/z 161.060197, Mass diff 0 (0.6 ppm), SMILES ClC=CCONC(=C)CC, Annotation [C7H12ClNO]+, Rule of HR False"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4113 161.09631 9597 "Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4114 162.0554 6952 "Theoretical m/z 162.055503, Mass diff 0 (0 ppm), Formula C9H8NO2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4115 162.0914 19731 "Theoretical m/z 162.091889, Mass diff 0 (0 ppm), Formula C10H12NO"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4116 163.06274 15231 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4117 164.07106 350022 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4118 164.10716 16374 "Theoretical m/z 164.107539, Mass diff 0 (0 ppm), Formula C10H14NO"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4119 166.08664 512799 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4120 166.12283 13211 "Theoretical m/z 166.123189, Mass diff 0 (0 ppm), Formula C10H16NO"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4121 167.09418 26398 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4122 173.50754 5344
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4123 178.08673 16500 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4124 178.12309 12987 "Theoretical m/z 178.123189, Mass diff 0 (0 ppm), Formula C11H16NO"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4125 180.08443 5978 "Theoretical m/z 180.084695, Mass diff 0 (0 ppm), Formula C10H14NS"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4126 180.10194 6844 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4127 190.1227 6425 "Theoretical m/z 190.123189, Mass diff 0 (0 ppm), Formula C12H16NO"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4128 192.10233 16067 "Theoretical m/z 192.102454, Mass diff 0 (0 ppm), Formula C11H14NO2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4129 206.11787 6696 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4130 212.11047 16431 "Theoretical m/z 212.11091, Mass diff 0 (0 ppm), Formula C11H18NOS"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4131 240.10542 8682 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4132
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4133 NAME: Clethodim_2
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4134 SCANNUMBER: 7016
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4135 RETENTIONTIME: 7.277172
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4136 PRECURSORMZ: 360.1401
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4137 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4138 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4139 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4140 FORMULA: C17H26NO3ClS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4141 INCHIKEY: SILSDTWXNBZOGF-KUZBFYBWSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4142 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4143 SMILES: CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4144 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4145 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4146 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4147 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4148 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4149 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4150 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4151 Num Peaks: 68
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4152 89.0422 98238 "Theoretical m/z 89.04195, Mass diff 0 (2.81 ppm), SMILES S(CC)CC, Annotation [C4H10S-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4153 91.05464 171745 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4154 93.05774 38046 "Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4155 93.07027 136004 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4156 94.06543 101832 "Theoretical m/z 94.065674, Mass diff 0 (0 ppm), Formula C6H8N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4157 95.04953 227900 "Theoretical m/z 95.049142, Mass diff 0 (4.08 ppm), SMILES O=C(C=CCC)C, Annotation [C6H10O-3H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4158 95.08585 40869 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4159 96.04461 221541 "Theoretical m/z 96.044387, Mass diff 0 (2.32 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-5H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4160 98.06032 529705 "Theoretical m/z 98.060037, Mass diff 0 (2.89 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-3H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4161 103.05467 131256 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4162 105.07019 127685 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4163 106.06545 53082 "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4164 107.04936 136788 "Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4165 107.08593 34588 "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4166 108.0446 65341 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4167 108.08108 867554 "Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4168 109.0651 107578 "Theoretical m/z 109.064788, Mass diff 0 (2.86 ppm), SMILES O=CCC(C)CCC, Annotation [C7H14O-5H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4169 110.06044 125419 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4170 111.04435 54097 "Theoretical m/z 111.044056, Mass diff 0 (2.65 ppm), SMILES O=CC(C=O)=CCC, Annotation [C6H8O2-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4171 111.06822 33474
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4172 114.0916 70953 "Theoretical m/z 114.091343, Mass diff 0 (2.26 ppm), SMILES O(NCCC)CC=C, Annotation [C6H13NO-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4173 117.07031 92684 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4174 118.06553 57896 "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4175 119.04944 77592 "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4176 119.0857 101869 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4177 120.081 44118 "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4178 121.06523 314215 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4179 122.06016 283363 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4180 122.09673 58647 "Theoretical m/z 122.096974, Mass diff 0 (0 ppm), Formula C8H12N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4181 124.07605 110151 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4182 127.02138 108658 "Theoretical m/z 127.021209, Mass diff 0 (1.35 ppm), SMILES O=CCCCC(S)C, Annotation [C6H12OS-5H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4183 133.10155 43604 "Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4184 134.06033 82368 "Theoretical m/z 134.060589, Mass diff 0 (0 ppm), Formula C8H8NO"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4185 134.09659 80374 "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4186 135.08092 42793 "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4187 136.07613 1946515 "Theoretical m/z 136.076239, Mass diff 0 (0 ppm), Formula C8H10NO"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4188 136.11234 44348 "Theoretical m/z 136.112624, Mass diff 0 (0 ppm), Formula C9H14N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4189 137.05997 112159 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4190 138.05539 37327 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4191 138.09154 107538 "Theoretical m/z 138.091889, Mass diff 0 (0 ppm), Formula C8H12NO"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4192 146.06033 140672 "Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4193 146.09682 35123 "Theoretical m/z 146.096974, Mass diff 0 (0 ppm), Formula C10H12N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4194 147.04449 448482 "Theoretical m/z 147.044547, Mass diff 0 (0.38 ppm), SMILES ClC=CCONCCC, Annotation [C6H12ClNO-2H]+, Rule of HR False"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4195 147.06795 32058 "Theoretical m/z 147.068414, Mass diff 0 (0 ppm), Formula C9H9NO"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4196 147.08089 54066 "Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4197 148.0759 90038 "Theoretical m/z 148.076239, Mass diff 0 (0 ppm), Formula C9H10NO"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4198 149.06003 660024 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4199 150.09151 33706 "Theoretical m/z 150.091889, Mass diff 0 (0 ppm), Formula C9H12NO"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4200 152.07103 119001 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4201 161.0601 46725 "Theoretical m/z 161.060197, Mass diff 0 (0.6 ppm), SMILES ClC=CCONC(=C)CC, Annotation [C7H12ClNO]+, Rule of HR False"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4202 161.09631 40686 "Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4203 162.09196 88271 "Theoretical m/z 162.091889, Mass diff -0.001 (0 ppm), Formula C10H12NO"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4204 163.06331 31458 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4205 164.07106 2144695 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4206 164.10716 97593 "Theoretical m/z 164.107539, Mass diff 0 (0 ppm), Formula C10H14NO"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4207 166.08664 3133889 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4208 166.12283 98337 "Theoretical m/z 166.123189, Mass diff 0 (0 ppm), Formula C10H16NO"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4209 167.09418 133413 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4210 177.07883 31343 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4211 178.12309 80524 "Theoretical m/z 178.123189, Mass diff 0 (0 ppm), Formula C11H16NO"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4212 179.09425 38320 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4213 180.10194 39682 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4214 190.1227 42958 "Theoretical m/z 190.123189, Mass diff 0 (0 ppm), Formula C12H16NO"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4215 192.10233 115116 "Theoretical m/z 192.102454, Mass diff 0 (0 ppm), Formula C11H14NO2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4216 206.11787 45529 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4217 208.13387 37258 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4218 212.11047 103531 "Theoretical m/z 212.11091, Mass diff 0 (0 ppm), Formula C11H18NOS"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4219 240.10542 87328 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4220
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4221 NAME: Clothianidin
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4222 SCANNUMBER: 1358
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4223 RETENTIONTIME: 2.767634
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4224 PRECURSORMZ: 250.0162
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4225 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4226 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4227 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4228 FORMULA: C6H8N5O2ClS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4229 INCHIKEY: PGOOBECODWQEAB-UHFFFAOYSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4230 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4231 SMILES: CN=C(NN(=O)=O)NCc1cnc(s1)Cl
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4232 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4233 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4234 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4235 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4236 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4237 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4238 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4239 Num Peaks: 12
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4240 113.01702 68898 "Theoretical m/z 113.016796, Mass diff 0 (1.98 ppm), SMILES N1=CSC(=C1)CN, Annotation [C4H6N2S-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4241 131.96729 1556136 "Theoretical m/z 131.966922, Mass diff 0 (2.79 ppm), SMILES ClC1=NC=C(S1)C, Annotation [C4H4ClNS-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4242 146.97801 24619 "Theoretical m/z 146.977817, Mass diff 0 (1.31 ppm), SMILES ClC1=NC=C(S1)CN, Annotation [C4H5ClN2S-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4243 168.04659 701063
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4244 169.05435 2394222 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4245 172.98125 33776
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4246 174.9729 46060 "Theoretical m/z 174.973286, Mass diff 0 (0 ppm), Formula C5H4ClN2OS"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4247 203.01552 30320 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4248 204.02304 121736
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4249 206.01546 199604 "Theoretical m/z 206.015486, Mass diff -0.001 (0 ppm), Formula C6H9ClN3OS"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4250 220.01871 34828
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4251 250.01668 782407 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4252
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4253 NAME: Cyazofamid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4254 SCANNUMBER: 4651
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4255 RETENTIONTIME: 6.824718
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4256 PRECURSORMZ: 325.0526
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4257 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4258 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4259 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4260 FORMULA: C13H13N4O2ClS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4261 INCHIKEY: YXKMMRDKEKCERS-UHFFFAOYSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4262 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4263 SMILES: N#Cc1nc(c(n1S(=O)(=O)N(C)C)c1ccc(cc1)C)Cl
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4264 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4265 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4266 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4267 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4268 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4269 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4270 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4271 Num Peaks: 14
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4272 108.01175 7160721 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4273 216.03249 215458 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4274 217.0407 634975
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4275 218.0482 106134 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4276 225.11369 156877 "Theoretical m/z 225.114021, Mass diff 0 (0 ppm), Formula C13H13N4"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4277 226.12143 91884
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4278 233.06017 429313 "Theoretical m/z 233.059399, Mass diff -0.001 (0 ppm), Formula C11H10ClN4"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4279 251.07034 448093 "Theoretical m/z 251.069964, Mass diff -0.001 (0 ppm), Formula C11H12ClN4O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4280 251.10664 310661
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4281 261.09036 1553497 "Theoretical m/z 261.090699, Mass diff 0 (0 ppm), Formula C13H14ClN4"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4282 279.10236 522333
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4283 325.052 1817226 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4284 325.14325 121241
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4285 325.23611 85648
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4286
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4287 NAME: Ethiprole
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4288 SCANNUMBER: 2873
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4289 RETENTIONTIME: 5.828761
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4290 PRECURSORMZ: 396.991
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4291 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4292 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4293 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4294 FORMULA: C13H9N4OCl2F3S
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4295 INCHIKEY: FNELVJVBIYMIMC-UHFFFAOYSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4296 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4297 SMILES: N#Cc1nn(c(c1S(=O)CC)N)c1c(Cl)cc(cc1Cl)C(F)(F)F
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4298 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4299 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4300 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4301 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4302 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4303 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4304 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4305 Num Peaks: 11
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4306 212.94865 522963 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4307 227.9595 466048 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4308 240.95441 720208 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4309 254.9706 13822754 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4310 263.97287 158454 "Theoretical m/z 263.973142, Mass diff 0 (0 ppm), Formula C11H4Cl2N3O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4311 271.93167 238242 "Theoretical m/z 271.931535, Mass diff -0.001 (0 ppm), Formula C8H3Cl2F3NS"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4312 288.95517 162603 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4313 288.96835 478467 "Theoretical m/z 288.968391, Mass diff -0.001 (0 ppm), Formula C12H3Cl2N4O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4314 315.97946 548987
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4315 323.93817 233169 "Theoretical m/z 323.937683, Mass diff -0.001 (0 ppm), Formula C10H3Cl2F3N3S"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4316 350.94952 1933706 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4317
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4318 NAME: Ethofumesate
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4319 SCANNUMBER: 3176
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4320 RETENTIONTIME: 6.01901
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4321 PRECURSORMZ: 287.0957
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4322 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4323 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4324 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4325 FORMULA: C13H18O5S
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4326 INCHIKEY: IRCMYGHHKLLGHV-GFCCVEGCSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4327 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4328 SMILES: CCOC1Oc2c(C1(C)C)cc(cc2)OS(=O)(=O)C
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4329 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4330 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4331 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4332 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4333 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4334 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4335 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4336 Num Peaks: 10
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4337 121.06523 2086509 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4338 149.09618 158152 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4339 161.0601 278315 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4340 162.0676 51729 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4341 163.07561 321436 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4342 179.07047 102226 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4343 241.05281 803837 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4344 259.06424 3450423 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4345 277.07498 105295
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4346 287.09497 1000737 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4347
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4348 NAME: Fenamidone
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4349 SCANNUMBER: 4022
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4350 RETENTIONTIME: 6.626915
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4351 PRECURSORMZ: 312.1172
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4352 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4353 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4354 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4355 FORMULA: C17H17N3OS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4356 INCHIKEY: LMVPQMGRYSRMIW-KRWDZBQOSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4357 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4358 SMILES: CSC1=NC(C(=O)N1Nc1ccccc1)(C)c1ccccc1
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4359 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4360 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4361 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4362 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4363 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4364 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4365 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4366 Num Peaks: 23
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4367 92.0498 32114948 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4368 103.05439 9639649 "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4369 104.04984 654872 "Theoretical m/z 104.049478, Mass diff 0 (3.48 ppm), SMILES NCC=1C=CC=CC1, Annotation [C7H9N-3H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4370 118.05279 339058 "Theoretical m/z 118.052548, Mass diff 0 (2.05 ppm), SMILES C=1C=CC(=CC1)NNC, Annotation [C7H10N2-4H]+, Rule of HR False"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4371 120.081 4707760 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4372 124.07605 564026 "Theoretical m/z 124.076239, Mass diff 0 (0 ppm), Formula C7H10NO"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4373 133.06364 333596
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4374 133.07642 2035568 "Theoretical m/z 133.076573, Mass diff 0 (0 ppm), Formula C8H9N2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4375 134.07159 10042268 "Theoretical m/z 134.071277, Mass diff 0 (2.33 ppm), SMILES N=CNNC=1C=CC=CC1, Annotation [C7H9N3-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4376 150.02492 4123380
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4377 158.07153 1565433 "Theoretical m/z 158.071822, Mass diff 0 (0 ppm), Formula C9H8N3"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4378 161.07108 557286 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4379 165.04834 2679578 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4380 170.09679 350930 "Theoretical m/z 170.096974, Mass diff 0 (0 ppm), Formula C12H12N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4381 194.09637 1767185 "Theoretical m/z 194.096974, Mass diff 0 (0 ppm), Formula C14H12N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4382 195.09152 465030 "Theoretical m/z 195.092223, Mass diff 0 (0 ppm), Formula C13H11N2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4383 206.08372 504328
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4384 207.06779 429040
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4385 211.12321 535099 "Theoretical m/z 211.123523, Mass diff 0 (0 ppm), Formula C14H15N2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4386 219.09235 850480 "Theoretical m/z 219.092223, Mass diff -0.001 (0 ppm), Formula C15H11N2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4387 221.0947 1138537
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4388 236.11884 5452674 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4389 237.04855 688489 "Theoretical m/z 237.048644, Mass diff 0 (0 ppm), Formula C14H9N2S"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4390
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4391 NAME: Fipronil
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4392 SCANNUMBER: 3428
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4393 RETENTIONTIME: 6.367518
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4394 PRECURSORMZ: 436.9474
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4395 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4396 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4397 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4398 FORMULA: C12H4N4OCl2F6S
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4399 INCHIKEY: ZOCSXAVNDGMNBV-UHFFFAOYSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4400 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4401 SMILES: N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4402 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4403 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4404 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4405 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4406 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4407 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4408 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4409 Num Peaks: 44
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4410 85.96982 4313 "Theoretical m/z 85.969512, Mass diff 0 (3.58 ppm), SMILES O=SC=CN, Annotation [C2H5NOS-5H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4411 113.00444 3712
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4412 113.98832 5133
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4413 139.99144 7362 "Theoretical m/z 139.991306, Mass diff 0 (0.96 ppm), SMILES N#CC1=NNC=C1S=O, Annotation [C4H3N3OS-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4414 212.94781 4882 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4415 221.00912 225249 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4416 227.95949 26131 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4417 228.96689 57334 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4418 229.97443 5477 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4419 238.95135 20431 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4420 239.95872 31698 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4421 240.95441 5173 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4422 246.00426 38514 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4423 246.98785 4361 "Theoretical m/z 246.9886, Mass diff 0 (0 ppm), Formula C9H3ClF3N2O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4424 249.00337 20177 "Theoretical m/z 249.00425, Mass diff 0 (0 ppm), Formula C9H5ClF3N2O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4425 252.98164 49955 "Theoretical m/z 252.981406, Mass diff -0.001 (0 ppm), Formula C8H5ClF3N2S"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4426 253.96179 34002 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4427 254.96948 369569 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4428 255.97771 5120 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4429 256.92007 8581 "Theoretical m/z 256.920636, Mass diff 0 (0 ppm), Formula C8H2Cl2F3S"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4430 257.96988 6310 "Theoretical m/z 257.970427, Mass diff 0 (0 ppm), Formula C9H3ClF2N3S"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4431 258.00436 15884 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4432 262.96518 141114 "Theoretical m/z 262.965756, Mass diff 0 (0 ppm), Formula C9H3ClF3N2S"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4433 263.94986 4319 "Theoretical m/z 263.949772, Mass diff -0.001 (0 ppm), Formula C9H2ClF3NOS"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4434 264.95398 10810 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4435 265.00839 13074 "Theoretical m/z 265.008809, Mass diff 0 (0 ppm), Formula C11H3F6O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4436 266.97012 5374 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4437 270.00439 13928 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4438 270.92358 71148 "Theoretical m/z 270.924653, Mass diff 0.001 (0 ppm), Formula H2Cl2F5N4OS"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4439 277.9621 52537
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4440 280.97632 110429 "Theoretical m/z 280.976321, Mass diff -0.001 (0 ppm), Formula C9H5ClF3N2OS"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4441 281.98138 13157 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4442 284.00772 9139
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4443 285.01489 32296 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4444 287.96118 3855 "Theoretical m/z 287.962148, Mass diff 0 (0 ppm), Formula C7H3ClF4N3OS"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4445 289.97687 181252 "Theoretical m/z 289.977798, Mass diff 0 (0 ppm), Formula C7H5ClF4N3OS"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4446 305.97165 38958 "Theoretical m/z 305.97157, Mass diff -0.001 (0 ppm), Formula C10H4ClF3N3OS"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4447 314.97189 30271 "Theoretical m/z 314.971904, Mass diff -0.001 (0 ppm), Formula C11H3ClF3N4S"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4448 315.97946 17897
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4449 319.98468 18911
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4450 332.98279 23894 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4451 341.94772 7327 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4452 350.94775 6206 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4453 367.95102 6446
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4454
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4455 NAME: Flufenacet
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4456 SCANNUMBER: 3663
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4457 RETENTIONTIME: 6.476889
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4458 PRECURSORMZ: 364.0744
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4459 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4460 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4461 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4462 FORMULA: C14H13N3O2F4S
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4463 INCHIKEY: IANUJLZYFUDJIH-UHFFFAOYSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4464 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4465 SMILES: Fc1ccc(cc1)N(C(=O)COc1nnc(s1)C(F)(F)F)C(C)C
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4466 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4467 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4468 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4469 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4470 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4471 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4472 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4473 Num Peaks: 5
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4474 124.05603 201655 "Theoretical m/z 124.056252, Mass diff 0 (0 ppm), Formula C7H7FN"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4475 152.0509 5487354 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4476 152.08713 528888 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4477 194.09782 19271964 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4478 364.07422 2107439 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4479
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4480 NAME: Hexythiazox
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4481 SCANNUMBER: 7986
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4482 RETENTIONTIME: 7.46046
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4483 PRECURSORMZ: 353.1096
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4484 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4485 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4486 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4487 FORMULA: C17H21N2O2ClS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4488 INCHIKEY: XGWIJUOSCAQSSV-XHDPSFHLSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4489 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4490 SMILES: CC1N(C(=O)SC1c1ccc(cc1)Cl)C(=NC1CCCCC1)O
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4491 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4492 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4493 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4494 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4495 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4496 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4497 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4498 Num Peaks: 18
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4499 115.0543 1419536 "Theoretical m/z 115.054229, Mass diff 0 (0.62 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-5H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4500 116.06212 1728574 "Theoretical m/z 116.062054, Mass diff 0 (0.57 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-4H]+, Rule of HR False"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4501 117.05739 141175 "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4502 125.01533 77703 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4503 132.08089 464129 "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4504 133.06488 142255 "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4505 133.08878 1059309 "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4506 140.04968 116606 "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4507 141.05769 118308 "Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4508 143.06068 285902 "Theoretical m/z 143.060923, Mass diff 0 (0 ppm), Formula C9H7N2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4509 151.03107 3098662 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4510 153.03435 252766 "Theoretical m/z 153.03404, Mass diff -0.001 (0 ppm), Formula C11H5O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4511 159.06828 444319 "Theoretical m/z 159.068414, Mass diff 0 (0 ppm), Formula C10H9NO"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4512 168.05769 6763262 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4513 176.02615 779438 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4514 194.03688 1165217 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4515 210.01369 101590 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4516 228.02509 203533 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4517
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4518 NAME: Mefenacet
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4519 SCANNUMBER: 6090
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4520 RETENTIONTIME: 7.143147
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4521 PRECURSORMZ: 299.0857
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4522 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4523 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4524 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4525 FORMULA: C16H14N2O2S
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4526 INCHIKEY: XIGAUIHYSDTJHW-UHFFFAOYSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4527 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4528 SMILES: O=C(N(c1ccccc1)C)COc1nc2c(s1)cccc2
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4529 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4530 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4531 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4532 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4533 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4534 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4535 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4536 Num Peaks: 10
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4537 91.05441 4904942 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4538 93.07003 396728 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4539 95.04928 309109 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4540 103.05439 240325 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4541 105.05748 315163 "Theoretical m/z 105.057303, Mass diff 0 (1.69 ppm), SMILES C=1C=CC(=CC1)NC, Annotation [C7H9N-2H]+, Rule of HR False"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4542 118.06553 748880 "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4543 120.081 20302168 "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4544 136.02161 2145909 "Theoretical m/z 136.021543, Mass diff 0 (0.49 ppm), SMILES N1=CSC=2C=CC=CC12, Annotation [C7H5NS+H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4545 148.0759 2833957 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4546 152.01669 272045 "Theoretical m/z 152.016462, Mass diff 0 (1.5 ppm), SMILES OC1=NC=2C=CC=CC2S1, Annotation [C7H5NOS+H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4547
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4548 NAME: Mesotrione
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4549 SCANNUMBER: 1880
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4550 RETENTIONTIME: 4.438974
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4551 PRECURSORMZ: 340.0492
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4552 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4553 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4554 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4555 FORMULA: C14H13NO7S
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4556 INCHIKEY: KPUREKXXPHOJQT-UHFFFAOYSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4557 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4558 SMILES: O=C1CCCC(=O)C1C(=O)c1ccc(cc1N(=O)=O)S(=O)(=O)C
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4559 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4560 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4561 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4562 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4563 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4564 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4565 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4566 Num Peaks: 21
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4567 92.0498 20384 "Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4568 94.02896 22521 "Theoretical m/z 94.029289, Mass diff 0 (0 ppm), Formula C5H4NO"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4569 95.01298 42541 "Theoretical m/z 95.012755, Mass diff 0 (2.36 ppm), SMILES O=CCC(=O)CC, Annotation [C5H8O2-5H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4570 104.01339 1414098 "Theoretical m/z 104.013639, Mass diff 0 (0 ppm), Formula C6H2NO"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4571 107.0131 68271 "Theoretical m/z 107.013304, Mass diff 0 (0 ppm), Formula C6H3O2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4572 108.02079 22960 "Theoretical m/z 108.020578, Mass diff 0 (1.96 ppm), SMILES O=CCC(=O)CCC, Annotation [C6H10O2-6H]+, Rule of HR False"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4573 111.04435 27776 "Theoretical m/z 111.044056, Mass diff 0 (2.65 ppm), SMILES O=C1CC(=O)CCC1, Annotation [C6H8O2-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4574 119.01284 29585 "Theoretical m/z 119.013304, Mass diff 0 (0 ppm), Formula C7H3O2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4575 122.02398 38301 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4576 136.03949 15704 "Theoretical m/z 136.039853, Mass diff 0 (0 ppm), Formula C7H6NO2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4577 154.97983 175640 "Theoretical m/z 154.98029, Mass diff 0 (0 ppm), Formula C6H3O3S"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4578 166.0137 179306 "Theoretical m/z 166.014033, Mass diff 0 (0 ppm), Formula C7H4NO4"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4579 170.00336 47194 "Theoretical m/z 170.003074, Mass diff -0.001 (0 ppm), Formula C13N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4580 182.0032 34021 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4581 214.06305 78325 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4582 216.00862 81842 "Theoretical m/z 216.008553, Mass diff -0.001 (0 ppm), Formula C14H2NO2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4583 227.99644 875193 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4584 260.02258 25724 "Theoretical m/z 260.022883, Mass diff 0 (0 ppm), Formula C9H10NO6S"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4585 275.03772 37760 "Theoretical m/z 275.037805, Mass diff 0 (0 ppm), Formula C14H11O4S"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4586 293.04776 19676 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4587 294.05606 18376
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4588
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4589 NAME: Methoprotryne
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4590 SCANNUMBER: 2365
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4591 RETENTIONTIME: 4.953537
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4592 PRECURSORMZ: 272.1545
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4593 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4594 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4595 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4596 FORMULA: C11H21N5OS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4597 INCHIKEY: DDUIUBPJPOKOMV-UHFFFAOYSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4598 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4599 SMILES: COCCCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4600 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4601 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4602 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4603 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4604 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4605 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4606 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4607 Num Peaks: 15
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4608 91.03273 1224280 "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4609 103.03277 469421 "Theoretical m/z 103.032446, Mass diff 0 (3.15 ppm), SMILES N=CN=CSC, Annotation [C3H6N2S+H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4610 108.05575 1098439 "Theoretical m/z 108.055625, Mass diff 0 (1.16 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-5H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4611 116.0279 2387399 "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4612 125.0825 7238442 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4613 150.07768 1073510 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4614 152.09319 544524 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4615 156.03424 386143 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4616 156.05936 523005 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4617 158.04967 579874 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4618 170.04977 30639952 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4619 198.08067 12326767 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4620 212.09639 2176296 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4621 230.10741 452827 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4622 240.1284 1276547 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4623
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4624 NAME: Metribuzin
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4625 SCANNUMBER: 1932
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4626 RETENTIONTIME: 4.458099
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4627 PRECURSORMZ: 215.0965
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4628 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4629 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4630 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4631 FORMULA: C8H14N4OS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4632 INCHIKEY: FOXFZRUHNHCZPX-UHFFFAOYSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4633 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4634 SMILES: CSc1nnc(c(=O)n1N)C(C)(C)C
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4635 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4636 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4637 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4638 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4639 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4640 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4641 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4642 Num Peaks: 62
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4643 85.08886 22454 "Theoretical m/z 85.088601, Mass diff 0 (3.05 ppm), SMILES N=CC(C)(C)C, Annotation [C5H11N]+, Rule of HR False"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4644 87.00137 169483 "Theoretical m/z 87.001146, Mass diff 0 (2.58 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S-3H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4645 88.00926 84542
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4646 89.01718 426359 "Theoretical m/z 89.016796, Mass diff 0 (4.32 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4647 95.06072 92527 "Theoretical m/z 95.060923, Mass diff 0 (0 ppm), Formula C5H7N2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4648 96.04461 50118 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4649 97.06514 96987 "Theoretical m/z 97.06479, Mass diff 0 (3.6 ppm), SMILES O=CCC(C)(C)C, Annotation [C6H12O-3H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4650 98.05901 20223
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4651 99.09205 39234 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4652 104.02791 100681 "Theoretical m/z 104.027691, Mass diff 0 (2.11 ppm), SMILES N=C(SC)NN, Annotation [C2H7N3S-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4653 108.06841 101836
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4654 109.07641 56085 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4655 110.06014 53533 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4656 110.08431 26239
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4657 114.03733 55997 "Theoretical m/z 114.037745, Mass diff 0 (0 ppm), Formula C5H8NS"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4658 114.99636 118244 "Theoretical m/z 114.996057, Mass diff 0 (2.64 ppm), SMILES O=CNC(=N)SC, Annotation [C3H6N2OS-3H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4659 115.0202 36933
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4660 116.01549 91102
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4661 117.01186 22228 "Theoretical m/z 117.011707, Mass diff 0 (1.31 ppm), SMILES O=CNC(=N)SC, Annotation [C3H6N2OS-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4662 123.05569 75674 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4663 123.07951 19671
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4664 124.06344 40346
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4665 124.08718 18832 "Theoretical m/z 124.087472, Mass diff 0 (0 ppm), Formula C6H10N3"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4666 125.07124 54613 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4667 125.0825 115086 "Theoretical m/z 125.082721, Mass diff 0 (0 ppm), Formula C5H9N4"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4668 126.10277 28501 "Theoretical m/z 126.103122, Mass diff 0 (0 ppm), Formula C6H12N3"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4669 129.03598 19818
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4670 130.03105 252134
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4671 131.0276 22354
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4672 131.03888 1631897 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4673 139.03265 27241 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4674 139.09824 52072 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4675 140.04034 101100
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4676 141.03566 33429
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4677 141.04825 19469 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4678 143.06389 91872 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4679 144.03552 36694
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4680 145.05458 227341 "Theoretical m/z 145.054792, Mass diff 0 (0 ppm), Formula C4H9N4S"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4681 147.91982 56049
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4682 147.93188 52360
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4683 147.93575 42677
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4684 147.94106 55028
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4685 153.07755 94895 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4686 154.04378 27710 "Theoretical m/z 154.043893, Mass diff 0 (0 ppm), Formula C6H8N3S"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4687 155.05132 25496
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4688 155.06427 49916 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4689 156.05936 708006 "Theoretical m/z 156.059543, Mass diff 0 (0 ppm), Formula C6H10N3S"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4690 157.04344 120558 "Theoretical m/z 157.043559, Mass diff 0 (0 ppm), Formula C6H9N2OS"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4691 157.05453 30768 "Theoretical m/z 157.054792, Mass diff 0 (0 ppm), Formula C5H9N4S"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4692 168.02261 18988 "Theoretical m/z 168.023158, Mass diff 0 (0 ppm), Formula C6H6N3OS"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4693 170.07477 29338 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4694 171.05882 968992 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4695 171.07022 30976 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4696 171.08282 34546
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4697 172.07808 172693
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4698 173.50877 74710
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4699 182.03879 33707 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4700 183.04619 29308
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4701 184.05394 333698 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4702 186.08231 47791
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4703 187.10153 1851092 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4704 215.09644 112225 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4705
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4706 NAME: Prometryne
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4707 SCANNUMBER: 2407
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4708 RETENTIONTIME: 4.990861
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4709 PRECURSORMZ: 242.1439
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4710 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4711 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4712 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4713 FORMULA: C10H19N5S
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4714 INCHIKEY: AAEVYOVXGOFMJO-UHFFFAOYSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4715 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4716 SMILES: CSc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4717 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4718 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4719 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4720 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4721 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4722 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4723 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4724 Num Peaks: 15
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4725 85.05116 4457818 "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4726 91.03273 8009682 "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4727 96.05572 6069758 "Theoretical m/z 96.056172, Mass diff 0 (0 ppm), Formula C4H6N3"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4728 102.03746 367626 "Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4729 110.04619 4165152 "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4730 110.0716 444450 "Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4731 113.0825 1093208 "Theoretical m/z 113.082721, Mass diff 0 (0 ppm), Formula C4H9N4"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4732 116.0279 11189147 "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=CNC(=N)SC, Annotation [C3H7N3S-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4733 138.07761 4951850 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4734 144.05917 3781341 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4735 158.04646 408855 "Theoretical m/z 158.04667, Mass diff 0 (0 ppm), Formula C7H4N5"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4736 158.04967 34215304 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4737 173.50693 425480
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4738 186.08095 16656961 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4739 200.09659 2036050 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4740
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4741 NAME: Pyridaben
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4742 SCANNUMBER: 8415
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4743 RETENTIONTIME: 7.556859
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4744 PRECURSORMZ: 365.1459
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4745 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4746 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4747 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4748 FORMULA: C19H25N2OClS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4749 INCHIKEY: DWFZBUWUXWZWKD-UHFFFAOYSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4750 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4751 SMILES: O=c1c(Cl)c(SCc2ccc(cc2)C(C)(C)C)cnn1C(C)(C)C
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4752 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4753 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4754 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4755 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4756 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4757 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4758 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4759 Num Peaks: 3
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4760 147.11726 1746679 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4761 309.0834 39061400 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4762 365.14478 6893662 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4763
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4764 NAME: Simetryn
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4765 SCANNUMBER: 1608
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4766 RETENTIONTIME: 3.75983
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4767 PRECURSORMZ: 214.1124
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4768 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4769 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4770 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4771 FORMULA: C8H15N5S
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4772 INCHIKEY: MGLWZSOBALDPEK-UHFFFAOYSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4773 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4774 SMILES: CCN=c1nc(SC)[nH]c(=NCC)[nH]1
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4775 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4776 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4777 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4778 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4779 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4780 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4781 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4782 Num Peaks: 12
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4783 91.03273 299056 "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4784 96.05597 10435853 "Theoretical m/z 96.05562, Mass diff 0 (3.65 ppm), SMILES N=CNC=NCC, Annotation [C4H9N3-3H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4785 102.03746 159989 "Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4786 113.0825 349517 "Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N=CNC(=NCC)N, Annotation [C4H10N4-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4787 116.0279 6039216 "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4788 124.08718 4340512 "Theoretical m/z 124.086923, Mass diff 0 (2.07 ppm), SMILES N(=CNC=NCC)CC, Annotation [C6H13N3-3H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4789 138.07761 424357 "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1N=CNC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4790 144.05917 2698291 "Theoretical m/z 144.058994, Mass diff 0 (1.22 ppm), SMILES N=C(SC)NC=NCC, Annotation [C5H11N3S-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4791 158.04967 123923 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4792 166.10905 576911 "Theoretical m/z 166.108722, Mass diff 0 (1.97 ppm), SMILES N1=CNC(=NCC)NC1=NCC, Annotation [C7H13N5-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4793 186.08095 411980 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4794 214.11266 506708 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4795
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4796 NAME: Sulfentrazone
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4797 SCANNUMBER: 2110
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4798 RETENTIONTIME: 4.825635
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4799 PRECURSORMZ: 386.99
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4800 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4801 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4802 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4803 FORMULA: C11H10N4O3Cl2F2S
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4804 INCHIKEY: OORLZFUTLGXMEF-UHFFFAOYSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4805 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4806 SMILES: Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4807 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4808 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4809 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4810 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4811 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4812 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4813 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4814 Num Peaks: 48
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4815 92.03084 36986 "Theoretical m/z 92.030633, Mass diff 0 (2.25 ppm), SMILES FC(F)NCC, Annotation [C3H7F2N-3H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4816 109.9793 24541 "Theoretical m/z 109.979752, Mass diff 0 (0 ppm), Formula C5HClN"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4817 111.99506 13105 "Theoretical m/z 111.995402, Mass diff 0 (0 ppm), Formula C5H3ClN"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4818 127.99009 18850 "Theoretical m/z 127.990316, Mass diff 0 (0 ppm), Formula C5H3ClNO"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4819 136.99023 73690 "Theoretical m/z 136.990651, Mass diff 0 (0 ppm), Formula C6H2ClN2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4820 139.00583 127950 "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4821 145.95616 142592 "Theoretical m/z 145.956429, Mass diff 0 (0 ppm), Formula C5H2Cl2N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4822 146.00066 61013 "Theoretical m/z 146.000881, Mass diff 0 (0 ppm), Formula C5H5ClNO2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4823 146.96414 17631 "Theoretical m/z 146.964055, Mass diff -0.001 (0 ppm), Formula H2Cl2FN4"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4824 149.04001 58665 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4825 155.00107 516575 "Theoretical m/z 155.001671, Mass diff 0 (0 ppm), Formula CHF2N4O3"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4826 157.95639 179021 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4827 163.96677 638082 "Theoretical m/z 163.96745, Mass diff 0 (0 ppm), Formula HClF2N3O3"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4828 172.96719 294246 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4829 173.50693 15383
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4830 173.95125 25670 "Theoretical m/z 173.951344, Mass diff 0 (0 ppm), Formula C6H2Cl2NO"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4831 173.97466 222766 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4832 175.96661 26415 "Theoretical m/z 175.966994, Mass diff 0 (0 ppm), Formula C6H4Cl2NO"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4833 178.01723 464585 "Theoretical m/z 178.0172, Mass diff -0.001 (0 ppm), Formula C8H5ClN3"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4834 180.03255 13838 "Theoretical m/z 180.03285, Mass diff 0 (0 ppm), Formula C8H7ClN3"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4835 182.01176 108423 "Theoretical m/z 182.012114, Mass diff 0 (0 ppm), Formula C7H5ClN3O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4836 186.98276 774653 "Theoretical m/z 186.983434, Mass diff 0 (0 ppm), Formula C2H2ClF2N4O2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4837 190.97755 43534 "Theoretical m/z 190.977893, Mass diff 0 (0 ppm), Formula C6H5Cl2N2O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4838 198.94617 336099 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4839 200.96233 30494 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4840 212.00275 22753 "Theoretical m/z 212.00338, Mass diff 0 (0 ppm), Formula C10H8Cl2N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4841 213.9933 128858 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4842 218.9523 26640 "Theoretical m/z 218.952821, Mass diff 0 (0 ppm), Formula C7H2Cl2FN2O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4843 221.02235 12118 "Theoretical m/z 221.023013, Mass diff 0 (0 ppm), Formula C9H6ClN4O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4844 222.03113 12834 "Theoretical m/z 222.031494, Mass diff 0 (0 ppm), Formula C9H5FN3O3"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4845 223.03876 132014 "Theoretical m/z 223.039806, Mass diff 0 (0 ppm), Formula C6H9ClFN4O2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4846 226.96516 14865 "Theoretical m/z 226.965973, Mass diff 0 (0 ppm), Formula C8HClFN2O3"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4847 232.00861 308335 "Theoretical m/z 232.008921, Mass diff 0 (0 ppm), Formula C8H5ClF2N3O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4848 245.96388 122236 "Theoretical m/z 245.964863, Mass diff 0 (0 ppm), Formula C5H4Cl2F2N3O2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4849 246.97118 31675 "Theoretical m/z 246.972201, Mass diff 0 (0 ppm), Formula C8H2ClF2N2O3"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4850 256.99966 41655 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4851 258.00772 138182 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4852 271.01935 68960 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4853 272.02798 110904
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4854 273.035 1123625 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4855 274.04276 16257
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4856 279.98544 298347 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4857 286.99054 64325 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4858 287.99789 19349 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4859 289.03033 15241 "Theoretical m/z 289.030385, Mass diff 0 (0 ppm), Formula C10H8ClF2N4O2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4860 306.99692 72556 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4861 308.00412 68794
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4862 336.99271 19232 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4863
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4864 NAME: Terbutryn
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4865 SCANNUMBER: 2407
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4866 RETENTIONTIME: 4.990861
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4867 PRECURSORMZ: 242.1439
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4868 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4869 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4870 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4871 FORMULA: C10H19N5S
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4872 INCHIKEY: IROINLKCQGIITA-UHFFFAOYSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4873 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4874 SMILES: CCN=c1nc([nH]c(n1)SC)NC(C)(C)C
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4875 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4876 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4877 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4878 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4879 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4880 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4881 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4882 Num Peaks: 15
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4883 85.05116 4457818 "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4884 91.03273 8009682 "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4885 96.05572 6069758 "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(C=NCC)=CN, Annotation [C4H9N3-3H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4886 102.03746 367626 "Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4887 110.04619 4165152 "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4888 110.0716 444450 "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4889 113.0825 1093208 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4890 116.0279 11189147 "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=CN=C(SC)N, Annotation [C3H7N3S-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4891 138.07761 4951850 "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N1=CNC(=NC1=NCC)N, Annotation [C5H9N5-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4892 144.05917 3781341 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4893 158.04646 408855 "Theoretical m/z 158.04667, Mass diff 0 (0 ppm), Formula C7H4N5"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4894 158.04967 34215304 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4895 173.50693 425480
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4896 186.08095 16656961 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4897 200.09659 2036050 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4898
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4899 NAME: Thiabendazole
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4900 SCANNUMBER: 1232
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4901 RETENTIONTIME: 2.44406
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4902 PRECURSORMZ: 202.0437
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4903 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4904 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4905 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4906 FORMULA: C10H7N3S
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4907 INCHIKEY: WJCNZQLZVWNLKY-UHFFFAOYSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4908 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4909 SMILES: c1scc(n1)c1nc2c([nH]1)cccc2
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4910 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4911 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4912 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4913 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4914 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4915 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4916 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4917 Num Peaks: 7
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4918 92.0498 482307 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4919 131.06062 3699935 "Theoretical m/z 131.060367, Mass diff 0 (1.93 ppm), SMILES N=1C=2C=CC=CC2NC1C, Annotation [C8H8N2-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4920 143.06068 408061 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4921 158.07153 301732 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4922 170.07179 139529 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4923 175.03255 9873992 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4924 202.04396 3731232 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4925
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4926 NAME: Thiacloprid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4927 SCANNUMBER: 1685
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4928 RETENTIONTIME: 4.159843
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4929 PRECURSORMZ: 253.0315
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4930 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4931 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4932 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4933 FORMULA: C10H9N4ClS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4934 INCHIKEY: HOKKPVIRMVDYPB-UHFFFAOYSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4935 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4936 SMILES: N#CN=C1SCCN1Cc1ccc(nc1)Cl
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4937 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4938 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4939 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4940 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4941 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4942 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4943 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4944 Num Peaks: 6
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4945 90.03403 1177314 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4946 91.04182 256154 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4947 98.99973 1052050 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4948 108.0446 146293
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4949 126.01085 11655971 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4950 144.02113 633179
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4951
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4952 NAME: Thiamethoxam
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4953 SCANNUMBER: 1108
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4954 RETENTIONTIME: 2.35524
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4955 PRECURSORMZ: 292.0273
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4956 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4957 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4958 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4959 FORMULA: C8H10N5O3ClS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4960 INCHIKEY: NWWZPOKUUAIXIW-UHFFFAOYSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4961 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4962 SMILES: CN1COCN(C1=NN(=O)=O)Cc1cnc(s1)Cl
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4963 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4964 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4965 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4966 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4967 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4968 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4969 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4970 Num Peaks: 10
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4971 131.96729 856494 "Theoretical m/z 131.966922, Mass diff 0 (2.79 ppm), SMILES ClC1=NC=C(S1)C, Annotation [C4H4ClNS-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4972 174.9729 61417 "Theoretical m/z 174.972741, Mass diff 0 (0.91 ppm), SMILES ClC1=NC=C(S1)CNCO, Annotation [C5H7ClN2OS-3H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4973 180.04681 65222
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4974 181.0547 129376 "Theoretical m/z 181.054792, Mass diff 0 (0 ppm), Formula C7H9N4S"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4975 210.05699 499700
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4976 211.06477 3262623 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4977 245.02655 33196 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4978 246.0343 359117
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4979 248.02554 112237 "Theoretical m/z 248.02605, Mass diff 0 (0 ppm), Formula C8H11ClN3O2S"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4980 292.02722 584625 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4981
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4982 NAME: Tricyclazole
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4983 SCANNUMBER: 2638
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4984 RETENTIONTIME: 5.514598
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4985 PRECURSORMZ: 190.0439
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4986 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4987 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4988 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4989 FORMULA: C9H7N3S
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4990 INCHIKEY: DQJCHOQLCLEDLL-UHFFFAOYSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4991 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4992 SMILES: Cc1cccc2c1n1cnnc1s2
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4993 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4994 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4995 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4996 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4997 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4998 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
4999 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5000 Num Peaks: 10
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5001 92.0498 1103195 "Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5002 109.01101 3220386 "Theoretical m/z 109.010646, Mass diff 0 (3.33 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5003 119.06059 619856 "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5004 127.02138 192273
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5005 129.04501 178061 "Theoretical m/z 129.044723, Mass diff 0 (2.23 ppm), SMILES N=CNC=1C=CC=CC1C, Annotation [C8H10N2-5H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5006 130.04021 316945 "Theoretical m/z 130.040522, Mass diff 0 (0 ppm), Formula C7H4N3"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5007 136.02161 16492967 "Theoretical m/z 136.021549, Mass diff 0 (0.45 ppm), SMILES S1C=2C=CC=CC2NC1, Annotation [C7H7NS-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5008 137.01691 212259 "Theoretical m/z 137.017344, Mass diff 0 (0 ppm), Formula C6H5N2S"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5009 163.03258 14491751 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5010 190.04391 4390148 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5011
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5012 NAME: Fenarimol
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5013 SCANNUMBER: 2801
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5014 RETENTIONTIME: 6.876775
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5015 PRECURSORMZ: 331.0412
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5016 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5017 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5018 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5019 FORMULA: C17H12N2OCl2
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5020 INCHIKEY: NHOWDZOIZKMVAI-KRWDZBQOSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5021 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5022 SMILES: Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5023 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5024 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5025 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5026 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5027 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5028 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5029 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5030 Num Peaks: 60
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5031 129.01041 62692 "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5032 138.99483 4713270 "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-3H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5033 139.00581 348352 "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5034 140.02657 87193 "Theoretical m/z 140.026702, Mass diff 0 (0 ppm), Formula C7H7ClN"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5035 149.01559 101793 "Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC=1C=CC=CC1CC=C, Annotation [C9H9Cl-3H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5036 156.06877 160067 "Theoretical m/z 156.068748, Mass diff -0.001 (0 ppm), Formula C10H8N2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5037 157.07619 145321 "Theoretical m/z 157.076573, Mass diff 0 (0 ppm), Formula C10H9N2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5038 160.97346 447898
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5039 161.97681 363570
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5040 164.0265 120667 "Theoretical m/z 164.026147, Mass diff 0 (2.15 ppm), SMILES ClC=1C=CC=CC1CCC=N, Annotation [C9H10ClN-3H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5041 165.07053 109460 "Theoretical m/z 165.070425, Mass diff -0.001 (0 ppm), Formula C13H9"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5042 178.07843 118150 "Theoretical m/z 178.07825, Mass diff -0.001 (0 ppm), Formula C14H10"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5043 183.0555 74353 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5044 184.06332 56066
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5045 185.07138 63091 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5046 189.07033 2498508 "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5047 192.02161 92048 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5048 192.04518 47251 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5049 199.0313 150848 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5050 200.03886 96007
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5051 203.07297 92058
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5052 204.08092 678200 "Theoretical m/z 204.081324, Mass diff 0 (0 ppm), Formula C15H10N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5053 205.06487 253030 "Theoretical m/z 205.06534, Mass diff 0 (0 ppm), Formula C15H9O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5054 205.08929 197254
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5055 206.07339 64967 "Theoretical m/z 206.073652, Mass diff 0 (0 ppm), Formula C12H13ClN"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5056 212.03918 81877
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5057 216.08105 187436 "Theoretical m/z 216.081324, Mass diff 0 (0 ppm), Formula C16H10N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5058 217.06558 157687 "Theoretical m/z 217.06534, Mass diff -0.001 (0 ppm), Formula C16H9O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5059 219.0323 135275 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5060 220.0406 48463
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5061 223.03162 1274143 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5062 224.03886 340107
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5063 225.04663 54849 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5064 231.0923 53552 "Theoretical m/z 231.092223, Mass diff -0.001 (0 ppm), Formula C16H11N2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5065 232.07594 380360 "Theoretical m/z 232.076239, Mass diff 0 (0 ppm), Formula C16H10NO"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5066 232.09967 52199
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5067 232.99239 244669 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5068 233.08405 997290
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5069 235.00783 124586 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5070 238.04195 729158 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5071 240.05751 690775 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5072 241.04176 517674 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5073 241.06586 115853
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5074 242.08463 143951
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5075 243.09258 198185 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5076 250.04214 378960 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5077 251.0031 434485 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5078 251.02657 76166 "Theoretical m/z 251.026368, Mass diff -0.001 (0 ppm), Formula C16H8ClO"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5079 251.05006 585923
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5080 252.03401 1565574 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5081 259.00827 2379846 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5082 259.08661 47950 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5083 266.03717 318342 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5084 267.04504 216878 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5085 267.06848 215642 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5086 268.05276 3869425 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5087 276.03445 91579 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5088 277.0527 143152 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5089 278.06161 515869
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5090 279.06857 114232 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5091
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5092 NAME: Fenbuconazole
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5093 SCANNUMBER: 3202
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5094 RETENTIONTIME: 7.045859
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5095 PRECURSORMZ: 337.1223
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5096 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5097 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5098 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5099 FORMULA: C19H17N4Cl
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5100 INCHIKEY: RQDJADAKIFFEKQ-IBGZPJMESA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5101 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5102 SMILES: N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5103 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5104 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5105 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5106 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5107 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5108 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5109 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5110 Num Peaks: 9
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5111 89.03882 491858 "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5112 91.05441 1708709 "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5113 103.05439 763259 "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5114 125.01532 31583906 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5115 128.062 614101 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5116 129.07021 1018109 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5117 139.0309 716816 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5118 155.06064 335216 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5119 163.0309 736285 "Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5120
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5121 NAME: Fluquinconazole
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5122 SCANNUMBER: 3422
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5123 RETENTIONTIME: 7.093534
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5124 PRECURSORMZ: 376.0173
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5125 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5126 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5127 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5128 FORMULA: C16H8N5OCl2F
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5129 INCHIKEY: IJJVMEJXYNJXOJ-UHFFFAOYSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5130 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5131 SMILES: Clc1ccc(c(c1)Cl)n1c(nc2c(c1=O)cc(cc2)F)n1cncn1
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5132 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5133 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5134 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5135 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5136 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5137 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5138 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5139 Num Peaks: 22
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5140 108.02471 848273 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5141 123.99523 983397 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5142 126.03514 85852 "Theoretical m/z 126.035517, Mass diff 0 (0 ppm), Formula C6H5FNO"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5143 158.97679 294325 "Theoretical m/z 158.976831, Mass diff -0.001 (0 ppm), Formula C7H5Cl2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5144 163.03033 1264696 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5145 181.04097 120423 "Theoretical m/z 181.040188, Mass diff -0.001 (0 ppm), Formula C11H5N2O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5146 195.05714 105799
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5147 243.01224 134077 "Theoretical m/z 243.012529, Mass diff 0 (0 ppm), Formula C13H5ClFN2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5148 244.01985 783328 "Theoretical m/z 244.019867, Mass diff -0.001 (0 ppm), Formula C16H3FNO"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5149 251.97818 94741 "Theoretical m/z 251.978308, Mass diff 0 (0 ppm), Formula C12H5Cl2FN"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5150 272.01474 3792436 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5151 278.98978 1325774 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5152 279.97287 100928 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5153 287.02576 171499
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5154 306.98392 7738432 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5155 313.02911 148350 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5156 314.03632 96754
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5157 324.99539 291864
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5158 331.97888 91552 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5159 339.01056 449848
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5160 349.00613 731296 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5161 349.98984 271485
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5162
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5163 NAME: Flutriafol
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5164 SCANNUMBER: 1408
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5165 RETENTIONTIME: 5.240544
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5166 PRECURSORMZ: 302.1111
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5167 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5168 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5169 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5170 FORMULA: C16H13N3OF2
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5171 INCHIKEY: JWUCHKBSVLQQCO-INIZCTEOSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5172 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5173 SMILES: Fc1ccc(cc1)C(c1ccccc1F)(Cn1cncn1)O
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5174 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5175 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5176 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5177 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5178 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5179 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5180 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5181 Num Peaks: 11
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5182 109.04492 5549990 "Theoretical m/z 109.044803, Mass diff 0 (1.07 ppm), SMILES FC=1C=CC=CC1C, Annotation [C7H7F-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5183 113.03991 603136 "Theoretical m/z 113.040268, Mass diff 0 (0 ppm), Formula C6H6FO"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5184 123.02199 197823
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5185 123.02419 14667272 "Theoretical m/z 123.024072, Mass diff 0 (0.96 ppm), SMILES FC=1C=CC=CC1CO, Annotation [C7H7FO-3H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5186 123.03517 2231147
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5187 137.03973 187845 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5188 165.06996 216662 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5189 194.05283 196543 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5190 195.06081 577107 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5191 214.05884 311976
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5192 215.0668 353163 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5193
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5194 NAME: Fuberidazole
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5195 SCANNUMBER: 1202
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5196 RETENTIONTIME: 2.456748
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5197 PRECURSORMZ: 185.0715
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5198 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5199 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5200 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5201 FORMULA: C11H8N2O
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5202 INCHIKEY: UYJUZNLFJAWNEZ-UHFFFAOYSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5203 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5204 SMILES: c1coc(c1)c1nc2c([nH]1)cccc2
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5205 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5206 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5207 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5208 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5209 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5210 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5211 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5212 Num Peaks: 15
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5213 92.0498 2714348 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5214 103.05439 924742 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5215 118.05279 1356359 "Theoretical m/z 118.052552, Mass diff 0 (2.02 ppm), SMILES N1=CNC=2C=CC=CC12, Annotation [C7H6N2]+, Rule of HR False"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5216 119.06059 1561269 "Theoretical m/z 119.060377, Mass diff 0 (1.79 ppm), SMILES N1=CNC=2C=CC=CC12, Annotation [C7H6N2+H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5217 128.04956 416024 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5218 129.04501 934098 "Theoretical m/z 129.044717, Mass diff 0 (2.27 ppm), SMILES N=1C=2C=CC=CC2NC1C, Annotation [C8H8N2-3H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5219 129.05762 1711080 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5220 130.06528 5627980 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5221 131.06062 2006719 "Theoretical m/z 131.060367, Mass diff 0 (1.93 ppm), SMILES N=1C=2C=CC=CC2NC1C, Annotation [C8H8N2-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5222 142.05298 1703655
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5223 143.06068 769483 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5224 155.06064 2222038 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5225 156.06877 35950644 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5226 157.07619 39653584 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5227 185.0714 6790632 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5228
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5229 NAME: Cyproconazole_1
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5230 SCANNUMBER: 1619
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5231 RETENTIONTIME: 6.138374
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5232 PRECURSORMZ: 292.122
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5233 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5234 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5235 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5236 FORMULA: C15H18N3OCl
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5237 INCHIKEY: UFNOUKDBUJZYDE-UHFFFAOYSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5238 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5239 SMILES: CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5240 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5241 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5242 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5243 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5244 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5245 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5246 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5247 Num Peaks: 4
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5248 89.03882 111896 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5249 125.01532 6537308 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5250 138.99483 329090 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5251 139.00581 166501 "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5252
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5253 NAME: Cyproconazole_2
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5254 SCANNUMBER: 1786
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5255 RETENTIONTIME: 6.36811
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5256 PRECURSORMZ: 292.1225
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5257 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5258 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5259 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5260 FORMULA: C15H18N3OCl
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5261 INCHIKEY: UFNOUKDBUJZYDE-UHFFFAOYSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5262 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5263 SMILES: CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5264 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5265 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5266 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5267 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5268 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5269 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5270 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5271 Num Peaks: 4
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5272 89.03882 144933 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5273 125.01532 8553550 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5274 138.99483 403028 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5275 139.00581 198856 "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5276
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5277 NAME: Diclobutrazol
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5278 SCANNUMBER: 2657
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5279 RETENTIONTIME: 6.830443
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5280 PRECURSORMZ: 328.0983
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5281 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5282 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5283 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5284 FORMULA: C15H19N3OCl2
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5285 INCHIKEY: URDNHJIVMYZFRT-UHFFFAOYSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5286 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5287 SMILES: Clc1ccc(c(c1)Cl)CC(C(C(C)(C)C)O)n1cncn1
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5288 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5289 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5290 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5291 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5292 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5293 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5294 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5295 Num Peaks: 11
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5296 122.99965 485826 "Theoretical m/z 122.999605, Mass diff 0 (0.37 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-3H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5297 125.01532 529574 "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5298 137.01562 496542 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5299 158.97626 45675696 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5300 164.03891 599051
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5301 172.9556 1689517 "Theoretical m/z 172.956095, Mass diff 0 (0 ppm), Formula C7H3Cl2O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5302 172.99223 1044544 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5303 174.97104 486149 "Theoretical m/z 174.971745, Mass diff 0 (0 ppm), Formula C7H5Cl2O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5304 186.97108 498843 "Theoretical m/z 186.971745, Mass diff 0 (0 ppm), Formula C8H5Cl2O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5305 190.96622 746907
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5306 199.00793 579087 "Theoretical m/z 199.008131, Mass diff 0 (0 ppm), Formula C10H9Cl2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5307
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5308 NAME: Difenoconazole
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5309 SCANNUMBER: 4342
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5310 RETENTIONTIME: 7.351549
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5311 PRECURSORMZ: 406.0727
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5312 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5313 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5314 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5315 FORMULA: C19H17N3O3Cl2
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5316 INCHIKEY: BQYJATMQXGBDHF-UHFFFAOYSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5317 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5318 SMILES: CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5319 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5320 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5321 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5322 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5323 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5324 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5325 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5326 Num Peaks: 13
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5327 129.07021 341601 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5328 139.00626 338485 "Theoretical m/z 139.006301, Mass diff -0.001 (0 ppm), Formula C6H4ClN2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5329 141.01048 334473 "Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5330 152.06247 924840
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5331 153.07042 500230 "Theoretical m/z 153.070425, Mass diff -0.001 (0 ppm), Formula C12H9"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5332 181.06517 598188 "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5333 187.03149 1315167 "Theoretical m/z 187.031453, Mass diff -0.001 (0 ppm), Formula C12H8Cl"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5334 188.03915 3752594
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5335 215.02702 454036 "Theoretical m/z 215.026368, Mass diff -0.001 (0 ppm), Formula C13H8ClO"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5336 216.03418 363614 "Theoretical m/z 216.03468, Mass diff 0 (0 ppm), Formula C10H12Cl2N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5337 223.00838 2665156 "Theoretical m/z 223.008131, Mass diff -0.001 (0 ppm), Formula C12H9Cl2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5338 251.0031 32513990 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5339 264.98291 3756956 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5340
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5341 NAME: Diniconazole
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5342 SCANNUMBER: 3119
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5343 RETENTIONTIME: 6.999194
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5344 PRECURSORMZ: 326.0832
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5345 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5346 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5347 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5348 FORMULA: C15H17N3OCl2
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5349 INCHIKEY: FBOUIAKEJMZPQG-CQSZACIVSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5350 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5351 SMILES: Clc1ccc(c(c1)Cl)C=C(C(C(C)(C)C)O)n1cncn1
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5352 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5353 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5354 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5355 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5356 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5357 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5358 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5359 Num Peaks: 52
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5360 87.0807 115189 "Theoretical m/z 87.08044, Mass diff 0 (2.98 ppm), SMILES OCC(C)(C)C, Annotation [C5H12O-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5361 110.0716 52760 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5362 123.00002 65949 "Theoretical m/z 122.999605, Mass diff 0 (3.38 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-3H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5363 136.00755 116731
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5364 137.01562 125799 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5365 141.07028 87788 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5366 143.08594 53581 "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5367 145.0649 52799 "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5368 148.08749 54447 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5369 150.02344 61653
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5370 153.07042 57255 "Theoretical m/z 153.070425, Mass diff -0.001 (0 ppm), Formula C12H9"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5371 154.07816 75541
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5372 158.97679 4013011 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5373 162.0233 223821
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5374 164.03891 43958
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5375 165.01022 141964 "Theoretical m/z 165.010717, Mass diff 0 (0 ppm), Formula C9H6ClO"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5376 166.0183 79777 "Theoretical m/z 166.01903, Mass diff 0 (0 ppm), Formula C6H10Cl2N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5377 169.10155 324107 "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5378 170.97658 348553 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5379 172.95621 929271 "Theoretical m/z 172.956095, Mass diff -0.001 (0 ppm), Formula C7H3Cl2O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5380 172.96719 160833 "Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5381 172.99223 196389 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5382 175.0313 83110 "Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5383 176.03931 389366
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5384 179.02609 125863 "Theoretical m/z 179.026368, Mass diff 0 (0 ppm), Formula C10H8ClO"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5385 180.03384 98155 "Theoretical m/z 180.03468, Mass diff 0 (0 ppm), Formula C7H12Cl2N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5386 182.07175 55824 "Theoretical m/z 182.071822, Mass diff 0 (0 ppm), Formula C11H8N3"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5387 182.97643 126111 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5388 184.99236 46623 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5389 185.98766 43685 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5390 189.0215 81465 "Theoretical m/z 189.021951, Mass diff 0 (0 ppm), Formula C10H6ClN2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5391 189.04662 463062 "Theoretical m/z 189.047103, Mass diff 0 (0 ppm), Formula C12H10Cl"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5392 190.02985 105876 "Theoretical m/z 190.029289, Mass diff -0.001 (0 ppm), Formula C13H4NO"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5393 191.02502 124599 "Theoretical m/z 191.024538, Mass diff -0.001 (0 ppm), Formula C12H3N2O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5394 193.04185 237565 "Theoretical m/z 193.042018, Mass diff 0 (0 ppm), Formula C11H10ClO"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5395 196.99208 133380 "Theoretical m/z 196.992481, Mass diff 0 (0 ppm), Formula C10H7Cl2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5396 203.03725 47288 "Theoretical m/z 203.037601, Mass diff 0 (0 ppm), Formula C11H8ClN2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5397 203.06287 40626 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5398 204.07076 337511
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5399 205.01678 42726 "Theoretical m/z 205.016865, Mass diff 0 (0 ppm), Formula C10H6ClN2O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5400 207.0574 131489 "Theoretical m/z 207.057668, Mass diff 0 (0 ppm), Formula C12H12ClO"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5401 209.9998 62865
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5402 216.03247 187324 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5403 217.0407 287524 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5404 224.01547 69804
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5405 230.04839 54464 "Theoretical m/z 230.0485, Mass diff 0 (0 ppm), Formula C12H9ClN3"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5406 234.04297 67828 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5407 240.0096 86885 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5408 252.00932 126391 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5409 264.0097 43206 "Theoretical m/z 264.009528, Mass diff -0.001 (0 ppm), Formula C12H8Cl2N3"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5410 270.01987 48934 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5411 278.02554 102202 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5412
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5413 NAME: Epoxiconazole
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5414 SCANNUMBER: 3124
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5415 RETENTIONTIME: 6.999194
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5416 PRECURSORMZ: 330.0806
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5417 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5418 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5419 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5420 FORMULA: C17H13N3OClF
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5421 INCHIKEY: ZMYFCFLJBGAQRS-IAGOWNOFSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5422 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5423 SMILES: Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5424 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5425 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5426 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5427 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5428 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5429 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5430 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5431 Num Peaks: 12
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5432 91.05464 783917 "Theoretical m/z 91.054226, Mass diff 0 (4.55 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5433 101.03878 454726 "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5434 113.01572 623551 "Theoretical m/z 113.015257, Mass diff 0 (4.1 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5435 113.04023 604178 "Theoretical m/z 113.040268, Mass diff -0.001 (0 ppm), Formula C6H6FO"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5436 119.04978 1591248 "Theoretical m/z 119.04969, Mass diff -0.001 (0 ppm), Formula C8H7O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5437 121.04307 362239
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5438 121.04521 27069946 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5439 123.02455 5942544 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5440 123.03517 2030362
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5441 129.04501 7068444 "Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5442 138.99483 468356 "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-3H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5443 141.01048 1219612 "Theoretical m/z 141.010166, Mass diff 0 (2.23 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5444
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5445 NAME: Etaconazole
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5446 SCANNUMBER: 2581
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5447 RETENTIONTIME: 6.802904
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5448 PRECURSORMZ: 328.0626
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5449 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5450 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5451 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5452 FORMULA: C14H15N3O2Cl2
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5453 INCHIKEY: DWRKFAJEBUWTQM-UHFFFAOYSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5454 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5455 SMILES: CCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5456 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5457 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5458 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5459 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5460 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5461 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5462 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5463 Num Peaks: 10
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5464 122.99965 480348 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5465 125.01532 599928 "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5466 137.01562 455760 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5467 158.97626 39434140 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5468 164.03891 610435
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5469 172.9556 1469728 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5470 172.99223 970218 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5471 174.97166 597883 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5472 190.96622 527039 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5473 199.00793 567443 "Theoretical m/z 199.008131, Mass diff 0 (0 ppm), Formula C10H9Cl2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5474
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5475 NAME: Ethirimol
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5476 SCANNUMBER: 1043
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5477 RETENTIONTIME: 2.246086
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5478 PRECURSORMZ: 210.1608
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5479 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5480 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5481 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5482 FORMULA: C11H19N3O
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5483 INCHIKEY: BBXXLROWFHWFQY-UHFFFAOYSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5484 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5485 SMILES: CCCCc1c(O)nc(=NCC)[nH]c1C
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5486 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5487 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5488 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5489 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5490 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5491 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5492 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5493 Num Peaks: 32
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5494 93.07027 325229 "Theoretical m/z 93.069877, Mass diff 0 (4.23 ppm), SMILES C=C(C)CCCC, Annotation [C7H14-5H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5495 95.06072 869968 "Theoretical m/z 95.060375, Mass diff 0 (3.63 ppm), SMILES N1=CC=C(NC1)C, Annotation [C5H8N2-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5496 95.08585 891568 "Theoretical m/z 95.085527, Mass diff 0 (3.4 ppm), SMILES C(=CCCCC)C, Annotation [C7H14-3H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5497 96.0446 781962 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5498 97.03999 1008744 "Theoretical m/z 97.039636, Mass diff 0 (3.65 ppm), SMILES OC=NC=NCC, Annotation [C4H8N2O-3H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5499 98.06031 16588468 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5500 105.07019 215544 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5501 107.07314 1858556 "Theoretical m/z 107.072949, Mass diff 0 (1.79 ppm), SMILES N=CC(=C)CCCC, Annotation [C7H13N-4H]+, Rule of HR False"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5502 109.0761 345145 "Theoretical m/z 109.076021, Mass diff 0 (0.73 ppm), SMILES N(=CNC(=C)C)CC, Annotation [C6H12N2-3H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5503 110.06044 242964 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5504 110.0716 341679 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5505 110.09671 170712 "Theoretical m/z 110.096422, Mass diff 0 (2.62 ppm), SMILES NC(=CCCCC)C, Annotation [C7H15N-3H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5506 111.07922 353713
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5507 112.11221 261603 "Theoretical m/z 112.112072, Mass diff 0 (1.23 ppm), SMILES NC(=CCCCC)C, Annotation [C7H15N-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5508 114.06642 269861 "Theoretical m/z 114.066188, Mass diff 0 (2.03 ppm), SMILES OC=NC(=NCC)N, Annotation [C4H9N3O-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5509 120.081 391118 "Theoretical m/z 120.080771, Mass diff 0 (1.9 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-5H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5510 122.07138 761007 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5511 122.08405 230087
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5512 122.09672 693029 "Theoretical m/z 122.096422, Mass diff 0 (2.44 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-3H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5513 123.05569 456004 "Theoretical m/z 123.055292, Mass diff 0 (3.24 ppm), SMILES OC1=NCNC(=C1C)C, Annotation [C6H10N2O-3H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5514 124.06344 347297
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5515 138.06627 3057256 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5516 139.07446 2046408
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5517 140.10709 14705233 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5518 150.10286 1256237 "Theoretical m/z 150.102573, Mass diff 0 (1.91 ppm), SMILES N=C1N=CC(=CN1)CCCC, Annotation [C8H13N3-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5519 152.08211 570565 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5520 165.10242 2897067 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5521 166.09755 407251 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5522 167.10577 1091732
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5523 182.12912 2661313 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5524 193.13402 1554662 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5525 210.15997 2414378 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5526
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5527 NAME: Hexaconazole
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5528 SCANNUMBER: 2543
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5529 RETENTIONTIME: 6.793731
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5530 PRECURSORMZ: 314.0833
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5531 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5532 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5533 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5534 FORMULA: C14H17N3OCl2
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5535 INCHIKEY: STMIIPIFODONDC-AWEZNQCLSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5536 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5537 SMILES: CCCCC(c1ccc(cc1Cl)Cl)(Cn1cncn1)O
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5538 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5539 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5540 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5541 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5542 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5543 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5544 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5545 Num Peaks: 16
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5546 115.05463 149487 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5547 123.00002 104704 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5548 125.0157 1580755 "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5549 129.01041 156034 "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5550 136.00755 162737
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5551 139.00626 458884 "Theoretical m/z 139.006301, Mass diff -0.001 (0 ppm), Formula C6H4ClN2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5552 146.97656 554008 "Theoretical m/z 146.976286, Mass diff 0 (1.87 ppm), SMILES ClC1=CC=CC(Cl)=C1, Annotation [C6H4Cl2+H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5553 149.01559 424582 "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5554 150.02344 1003022
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5555 153.01047 351412 "Theoretical m/z 153.010717, Mass diff 0 (0 ppm), Formula C8H6ClO"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5556 158.97679 7629371 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5557 170.97658 545468 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5558 172.99223 112377 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5559 174.97166 740773 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5560 184.99236 690533 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5561 188.98734 151249 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5562
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5563 NAME: Ipconazole
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5564 SCANNUMBER: 3476
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5565 RETENTIONTIME: 7.112235
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5566 PRECURSORMZ: 334.1694
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5567 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5568 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5569 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5570 FORMULA: C18H24N3OCl
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5571 INCHIKEY: QTYCMDBMOLSEAM-UHFFFAOYSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5572 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5573 SMILES: CC(C1CCC(C1(O)Cn1ncnc1)Cc1ccc(cc1)Cl)C
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5574 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5575 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5576 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5577 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5578 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5579 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5580 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5581 Num Peaks: 18
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5582 89.03882 79221 "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5583 95.08585 152078 "Theoretical m/z 95.085525, Mass diff 0 (3.42 ppm), SMILES CCCCC(C)C, Annotation [C7H16-5H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5584 109.10148 351087 "Theoretical m/z 109.101175, Mass diff 0 (2.8 ppm), SMILES CC(C)C1CCCC1, Annotation [C8H16-3H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5585 115.05463 110112 "Theoretical m/z 115.054229, Mass diff 0 (3.49 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-5H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5586 116.06245 125067 "Theoretical m/z 116.062054, Mass diff 0 (3.41 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-4H]+, Rule of HR False"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5587 125.01532 7756546 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5588 128.06239 168573 "Theoretical m/z 128.062044, Mass diff 0 (2.7 ppm), SMILES C=1C=CC(=CC1)CCCC, Annotation [C10H14-6H]+, Rule of HR False"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5589 130.078 83461
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5590 139.03134 219182 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5591 142.07797 176298
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5592 149.01559 120448 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5593 151.03107 544953 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5594 155.06064 99629 "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5595 156.09335 164234
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5596 163.0309 672001 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5597 165.04663 173374 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5598 177.04655 269267 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5599 191.06258 291856 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5600
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5601 NAME: Metconazole
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5602 SCANNUMBER: 3161
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5603 RETENTIONTIME: 7.017605
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5604 PRECURSORMZ: 320.1538
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5605 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5606 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5607 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5608 FORMULA: C17H22N3OCl
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5609 INCHIKEY: XWPZUHJBOLQNMN-UHFFFAOYSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5610 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5611 SMILES: OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5612 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5613 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5614 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5615 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5616 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5617 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5618 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5619 Num Peaks: 13
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5620 95.08585 468079 "Theoretical m/z 95.085527, Mass diff 0 (3.4 ppm), SMILES CC1(C)CCCC1, Annotation [C7H14-3H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5621 107.08563 155599 "Theoretical m/z 107.085525, Mass diff 0 (0.98 ppm), SMILES CC1CCCC1(C)C, Annotation [C8H16-5H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5622 125.01532 7873925 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5623 128.06239 109318 "Theoretical m/z 128.062044, Mass diff 0 (2.7 ppm), SMILES C=1C=CC(=CC1)CCCC, Annotation [C10H14-6H]+, Rule of HR False"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5624 139.0309 414801 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5625 141.07028 83342 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5626 142.07797 413140
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5627 151.03107 437268 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5628 156.09335 90865
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5629 163.0309 398692 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5630 165.04663 82686 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5631 177.04655 645875 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5632 191.06258 194319 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5633
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5634 NAME: Nuarimol
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5635 SCANNUMBER: 1883
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5636 RETENTIONTIME: 6.452959
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5637 PRECURSORMZ: 315.0705
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5638 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5639 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5640 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5641 FORMULA: C17H12N2OClF
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5642 INCHIKEY: SAPGTCDSBGMXCD-KRWDZBQOSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5643 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5644 SMILES: Fc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5645 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5646 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5647 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5648 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5649 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5650 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5651 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5652 Num Peaks: 59
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5653 113.03991 15277 "Theoretical m/z 113.040268, Mass diff 0 (0 ppm), Formula C6H6FO"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5654 123.02419 689099 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5655 123.03554 68936 "Theoretical m/z 123.035851, Mass diff 0 (0 ppm), Formula C6H4FN2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5656 128.04956 14564 "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5657 129.01041 14843 "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5658 133.0451 22041 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5659 138.99483 1332636 "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-3H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5660 139.00581 94456 "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5661 140.02657 19300 "Theoretical m/z 140.026702, Mass diff 0 (0 ppm), Formula C7H7ClN"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5662 146.06032 14189 "Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5663 148.05606 39683 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5664 149.01559 14981 "Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC=1C=CC=CC1CC=C, Annotation [C9H9Cl-3H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5665 155.06064 19858 "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5666 156.06824 55221 "Theoretical m/z 156.068748, Mass diff 0 (0 ppm), Formula C10H8N2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5667 157.07619 36997 "Theoretical m/z 157.076573, Mass diff 0 (0 ppm), Formula C10H9N2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5668 164.0265 18608 "Theoretical m/z 164.026147, Mass diff 0 (2.15 ppm), SMILES ClC=1C=CC=CC1CCC=N, Annotation [C9H10ClN-3H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5669 175.06673 21221 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5670 176.05058 19072 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5671 177.06996 49682 "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5672 183.0555 30209 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5673 183.06081 88118 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5674 184.06332 19768
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5675 184.06868 59202
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5676 196.06854 97299
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5677 197.07671 61139 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5678 203.0621 35166 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5679 204.06998 19803
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5680 204.08092 49291 "Theoretical m/z 204.081324, Mass diff 0 (0 ppm), Formula C15H10N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5681 205.06487 29754 "Theoretical m/z 205.06534, Mass diff 0 (0 ppm), Formula C15H9O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5682 207.06059 882384 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5683 208.0686 634275
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5684 209.07669 25592 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5685 217.0218 165488 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5686 219.03754 41019 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5687 222.07198 384808 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5688 223.03162 30017 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5689 223.0799 43854
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5690 224.08748 416242 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5691 225.07111 247098 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5692 225.09467 22048
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5693 231.03761 14704 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5694 232.07594 99246 "Theoretical m/z 232.076239, Mass diff 0 (0 ppm), Formula C16H10NO"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5695 234.07179 197210 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5696 235.032 192527 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5697 235.05521 28642 "Theoretical m/z 235.055918, Mass diff 0 (0 ppm), Formula C16H8FO"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5698 235.07939 264307
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5699 236.06332 486776 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5700 242.08463 14147
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5701 243.03766 1030291 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5702 250.06654 105369 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5703 251.07462 143926 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5704 251.0981 73184 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5705 252.08234 1413294 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5706 260.06421 35847 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5707 261.08243 111553 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5708 262.0907 121243
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5709 263.09796 32958 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5710 269.04013 16405
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5711 270.04846 16960 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5712
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5713 NAME: Paclobutrazol
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5714 SCANNUMBER: 1764
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5715 RETENTIONTIME: 6.358851
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5716 PRECURSORMZ: 294.1362
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5717 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5718 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5719 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5720 FORMULA: C15H20N3OCl
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5721 INCHIKEY: RMOGWMIKYWRTKW-UONOGXRCSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5722 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5723 SMILES: OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5724 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5725 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5726 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5727 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5728 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5729 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5730 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5731 Num Peaks: 22
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5732 87.0807 394679 "Theoretical m/z 87.08044, Mass diff 0 (2.98 ppm), SMILES OCC(C)(C)C, Annotation [C5H12O-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5733 89.03882 144548 "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5734 91.05441 100589 "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5735 95.04928 72012 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5736 102.04659 60868 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5737 103.05439 512214 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5738 113.0154 191248 "Theoretical m/z 113.015257, Mass diff 0 (1.27 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5739 115.0543 61507 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5740 116.06211 61856 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5741 125.01532 6037114 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5742 126.01882 85997
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5743 127.01254 4019573
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5744 129.07021 226797 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5745 130.078 602958
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5746 137.01562 331896 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5747 139.0309 780894 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5748 140.99162 137268
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5749 141.00285 65567
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5750 141.01048 108664 "Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5751 151.03107 202825 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5752 165.04663 986782 "Theoretical m/z 165.047103, Mass diff 0 (0 ppm), Formula C10H10Cl"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5753 173.50876 86407
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5754
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5755 NAME: Penconazole
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5756 SCANNUMBER: 2459
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5757 RETENTIONTIME: 6.747501
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5758 PRECURSORMZ: 284.0724
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5759 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5760 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5761 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5762 FORMULA: C13H15N3Cl2
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5763 INCHIKEY: WKBPZYKAUNRMKP-JTQLQIEISA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5764 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5765 SMILES: CCCC(c1ccc(cc1Cl)Cl)Cn1cncn1
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5766 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5767 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5768 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5769 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5770 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5771 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5772 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5773 Num Peaks: 5
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5774 102.04659 746383 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5775 122.99965 1405085 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5776 137.01562 2859486 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5777 158.97626 62049868 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5778 172.99223 3885430 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5779
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5780 NAME: Propiconazole
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5781 SCANNUMBER: 3131
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5782 RETENTIONTIME: 6.999194
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5783 PRECURSORMZ: 342.0777
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5784 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5785 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5786 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5787 FORMULA: C15H17N3O2Cl2
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5788 INCHIKEY: STJLVHWMYQXCPB-UHFFFAOYSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5789 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5790 SMILES: CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5791 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5792 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5793 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5794 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5795 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5796 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5797 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5798 Num Peaks: 5
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5799 122.99965 303053 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5800 158.97626 24240670 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5801 172.9556 1323126 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5802 186.97108 391981 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5803 190.96622 431621 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5804
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5805 NAME: Tebuconazole
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5806 SCANNUMBER: 2993
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5807 RETENTIONTIME: 6.933391
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5808 PRECURSORMZ: 308.1532
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5809 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5810 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5811 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5812 FORMULA: C16H22N3OCl
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5813 INCHIKEY: PXMNMQRDXWABCY-INIZCTEOSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5814 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5815 SMILES: Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5816 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5817 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5818 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5819 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5820 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5821 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5822 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5823 Num Peaks: 15
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5824 89.03882 78455 "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5825 103.05439 150981 "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5826 115.0543 806550 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5827 116.06211 1104744 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5828 125.01532 7312966 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5829 129.07021 192428 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5830 130.078 394675
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5831 133.06488 89665 "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5832 137.01562 81241 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5833 139.0309 552019 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5834 143.06068 143813 "Theoretical m/z 143.060923, Mass diff 0 (0 ppm), Formula C9H7N2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5835 144.09352 109186 "Theoretical m/z 144.0939, Mass diff 0 (0 ppm), Formula C11H12"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5836 151.03107 2225088 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5837 165.04663 474739 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5838 179.0621 93619 "Theoretical m/z 179.062753, Mass diff 0 (0 ppm), Formula C11H12Cl"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5839
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5840 NAME: Tetraconazole
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5841 SCANNUMBER: 1845
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5842 RETENTIONTIME: 6.434036
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5843 PRECURSORMZ: 372.0302
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5844 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5845 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5846 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5847 FORMULA: C13H11N3OCl2F4
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5848 INCHIKEY: LQDARGUHUSPFNL-QMMMGPOBSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5849 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5850 SMILES: Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5851 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5852 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5853 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5854 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5855 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5856 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5857 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5858 Num Peaks: 6
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5859 115.05463 210733 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5860 149.01559 493803 "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5861 150.02344 1143618 "Theoretical m/z 150.023428, Mass diff -0.001 (0 ppm), Formula C4H6ClFN3"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5862 158.97679 15780315 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5863 176.96693 301907 "Theoretical m/z 176.967409, Mass diff 0 (0 ppm), Formula C7H4Cl2F"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5864 184.99236 249943 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5865
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5866 NAME: Triflumizole
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5867 SCANNUMBER: 2640
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5868 RETENTIONTIME: 6.821252
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5869 PRECURSORMZ: 346.094
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5870 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5871 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5872 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5873 FORMULA: C15H15N3OClF3
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5874 INCHIKEY: HSMVPDGQOIQYSR-UHFFFAOYSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5875 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5876 SMILES: CCCOCC(=Nc1ccc(cc1C(F)(F)F)Cl)n1cncc1
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5877 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5878 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5879 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5880 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5881 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5882 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5883 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5884 Num Peaks: 2
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5885 278.05542 29552484 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5886 346.09351 955540 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5887
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5888 NAME: Triticonazole
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5889 SCANNUMBER: 2549
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5890 RETENTIONTIME: 6.793731
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5891 PRECURSORMZ: 318.1369
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5892 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5893 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5894 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5895 FORMULA: C17H20N3OCl
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5896 INCHIKEY: PPDBOQMNKNNODG-QGZVFWFLSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5897 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5898 SMILES: OC1(Cn2ncnc2)C(=Cc2ccc(cc2)Cl)CCC1(C)C
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5899 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5900 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5901 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5902 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5903 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5904 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5905 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5906 Num Peaks: 59
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5907 89.03882 57349 "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5908 91.05464 43853 "Theoretical m/z 91.054226, Mass diff 0 (4.55 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5909 95.04953 68354 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5910 95.08585 78735 "Theoretical m/z 95.085525, Mass diff 0 (3.42 ppm), SMILES CCC(C)(C)CC, Annotation [C7H16-5H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5911 105.04505 52373 "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5912 105.07019 44975 "Theoretical m/z 105.069876, Mass diff 0 (2.99 ppm), SMILES C=CC=1C=CC=CC1, Annotation [C8H8+H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5913 109.06509 75668 "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5914 109.10148 51915 "Theoretical m/z 109.101175, Mass diff 0 (2.8 ppm), SMILES CC1CCCC1(C)C, Annotation [C8H16-3H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5915 113.01572 53023 "Theoretical m/z 113.015257, Mass diff 0 (4.1 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5916 115.05463 68376 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5917 123.0806 45319 "Theoretical m/z 123.080438, Mass diff 0 (1.32 ppm), SMILES OC1C(=C)CCC1(C)C, Annotation [C8H14O-3H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5918 124.08866 67815 "Theoretical m/z 124.088268, Mass diff 0 (3.16 ppm), SMILES OC1(C)CCCC1(C)C, Annotation [C8H16O-4H]+, Rule of HR False"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5919 125.0157 4347652 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5920 127.01254 310325
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5921 128.06239 303332 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5922 130.078 46406
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5923 138.99483 44710 "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5924 139.03134 105057 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5925 141.0033 76537
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5926 141.01048 71845 "Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5927 141.07028 162099 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5928 142.07797 64263
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5929 145.0649 84426 "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5930 149.01559 164192 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5931 150.97079 108504
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5932 151.01263 78052
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5933 151.03107 81877 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5934 152.0202 168874
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5935 152.06247 59642
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5936 153.06992 138585 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5937 154.07816 168480
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5938 155.00728 52088
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5939 155.06064 174636 "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5940 155.07307 63253 "Theoretical m/z 155.073499, Mass diff 0 (0 ppm), Formula C11H9N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5941 155.08603 105852 "Theoretical m/z 155.086075, Mass diff -0.001 (0 ppm), Formula C12H11"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5942 156.09389 497246
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5943 160.97346 52002
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5944 161.97681 59631
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5945 162.0233 93274
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5946 162.97058 1449389 "Theoretical m/z 162.969915, Mass diff -0.001 (0 ppm), Formula C7ClN2O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5947 163.0309 743940 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5948 165.04663 51233 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5949 165.06996 567265 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5950 166.07343 191274
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5951 167.0768 126513
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5952 167.08606 45824 "Theoretical m/z 167.086075, Mass diff -0.001 (0 ppm), Formula C13H11"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5953 174.97041 93433 "Theoretical m/z 174.969915, Mass diff -0.001 (0 ppm), Formula C8ClN2O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5954 175.0313 553302 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5955 176.03931 76155
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5956 177.04655 73758 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5957 178.96568 128779
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5958 181.10179 157033 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5959 185.07611 76498
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5960 188.98663 142622
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5961 189.04662 686868 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5962 189.05568 66741
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5963 190.04179 48399 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5964 191.06258 581232 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5965 196.12456 74697
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5966
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5967 NAME: Spinetoram L
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5968 SCANNUMBER: 3229
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5969 RETENTIONTIME: 6.970665
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5970 PRECURSORMZ: 760.5021
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5971 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5972 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5973 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5974 FORMULA: C43H69NO10
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5975 INCHIKEY: KWVYSEWJJXXTEZ-GDMNSMANSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5976 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5977 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
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5978 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5979 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5980 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5981 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5982 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5983 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5984 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5985 Num Peaks: 21
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5986 85.06505 76410 "Theoretical m/z 85.06479, Mass diff 0 (3.06 ppm), SMILES OC(CC)CC, Annotation [C5H12O-3H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5987 87.04429 159491 "Theoretical m/z 87.044056, Mass diff 0 (2.69 ppm), SMILES O=COCCC, Annotation [C4H8O2-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5988 95.04928 101292 "Theoretical m/z 95.049144, Mass diff 0 (1.43 ppm), SMILES O=CC1=CCCC1, Annotation [C6H8O-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5989 97.06514 990457 "Theoretical m/z 97.064788, Mass diff 0 (3.63 ppm), SMILES O(CC)CCCC, Annotation [C6H14O-5H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5990 98.09655 3217928 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5991 99.04415 293676 "Theoretical m/z 99.044053, Mass diff 0 (0.98 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-3H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5992 99.08067 604833 "Theoretical m/z 99.080438, Mass diff 0 (2.34 ppm), SMILES OC(CC)CCC, Annotation [C6H14O-3H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5993 101.06004 88798 "Theoretical m/z 101.059709, Mass diff 0 (3.28 ppm), SMILES O(C)CCOCC, Annotation [C5H12O2-3H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5994 111.04435 94328 "Theoretical m/z 111.044057, Mass diff 0 (2.64 ppm), SMILES O(COC(C)C)CC, Annotation [C6H14O2-7H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5995 115.0755 369305 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5996 124.11241 164399 "Theoretical m/z 124.112624, Mass diff 0 (0 ppm), Formula C8H14N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5997 125.05997 306356 "Theoretical m/z 125.059703, Mass diff 0 (2.13 ppm), SMILES O=C(O)CC1C=CCC1, Annotation [C7H10O2-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5998 127.07556 185334 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
5999 142.12299 6861919 "Theoretical m/z 142.122638, Mass diff 0 (2.47 ppm), SMILES O1CCCC(N(C)C)C1C, Annotation [C8H17NO-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6000 157.08623 113064 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6001 160.13321 150610 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6002 169.10155 133452 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6003 173.50752 93996
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6004 183.11732 117521 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6005 211.11166 121662 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6006 213.09132 89441 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6007
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6008 NAME: Emamectin benzoate
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6009 SCANNUMBER: 3373
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6010 RETENTIONTIME: 6.999389
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6011 PRECURSORMZ: 886.5328
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6012 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6013 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6014 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6015 FORMULA: C49H75NO13
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6016 INCHIKEY: GCKZANITAMOIAR-XWVCPFKXSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6017 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6018 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
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6019 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6020 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6021 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6022 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6023 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6024 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6025 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6026 Num Peaks: 11
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6027 95.04928 292923 "Theoretical m/z 95.049142, Mass diff 0 (1.45 ppm), SMILES O1CC=CC(C)C1, Annotation [C6H10O-3H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6028 98.06031 268499 "Theoretical m/z 98.060589, Mass diff 0 (0 ppm), Formula C5H8NO"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6029 108.08107 688810 "Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6030 109.10148 229513 "Theoretical m/z 109.101175, Mass diff 0 (2.8 ppm), SMILES C=CCCC(C)CC, Annotation [C8H16-3H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6031 114.0916 233366 "Theoretical m/z 114.09134, Mass diff 0 (2.28 ppm), SMILES O(C)CC(NC)CC, Annotation [C6H15NO-3H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6032 119.08569 201386 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6033 123.11689 375128 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6034 126.09174 1876739 "Theoretical m/z 126.091889, Mass diff 0 (0 ppm), Formula C7H12NO"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6035 140.10709 213152 "Theoretical m/z 140.107539, Mass diff 0 (0 ppm), Formula C8H14NO"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6036 158.11794 18414448 "Theoretical m/z 158.117557, Mass diff 0 (2.42 ppm), SMILES O(C)C1CCOC(C)C1NC, Annotation [C8H17NO2-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6037 173.50876 230972
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6038
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6039 NAME: Fenpropimorph
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6040 SCANNUMBER: 1283
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6041 RETENTIONTIME: 4.613603
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6042 PRECURSORMZ: 304.2642
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6043 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6044 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6045 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6046 FORMULA: C20H33NO
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6047 INCHIKEY: RYAUSSKQMZRMAI-ALOPSCKCSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6048 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6049 SMILES: CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6050 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6051 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6052 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6053 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6054 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6055 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6056 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6057 Num Peaks: 14
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6058 91.05441 1025363 "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6059 98.09655 5764430 "Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(CCC)CCC, Annotation [C6H15N-3H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6060 102.09142 427096 "Theoretical m/z 102.091343, Mass diff 0 (0.76 ppm), SMILES OC(C)CN(C)C, Annotation [C5H13NO-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6061 105.0699 3838997 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6062 107.08563 608609 "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6063 116.10709 2962134 "Theoretical m/z 116.106993, Mass diff 0 (0.84 ppm), SMILES O1CCN(C)CC1C, Annotation [C6H13NO+H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6064 117.06997 1187727 "Theoretical m/z 117.069879, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-3H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6065 119.08569 5923314 "Theoretical m/z 119.085529, Mass diff 0 (1.35 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6066 130.1226 4460902 "Theoretical m/z 130.122633, Mass diff 0 (0.25 ppm), SMILES O1C(C)CN(C)CC1C, Annotation [C7H15NO+H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6067 132.09351 5501752 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6068 145.10147 350602 "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6069 147.11678 29169826 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6070 161.13254 881881 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6071 304.26379 2555976 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6072
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6073 NAME: Spirodiclofen
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6074 SCANNUMBER: 4501
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6075 RETENTIONTIME: 7.279784
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6076 PRECURSORMZ: 411.1127
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6077 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6078 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6079 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6080 FORMULA: C21H24O4Cl2
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6081 INCHIKEY: DTDSAWVUFPGDMX-UHFFFAOYSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6082 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6083 SMILES: CCC(C(=O)OC1=C(C(=O)OC21CCCCC2)c1cc(Cl)cc(c1)Cl)(C)C
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6084 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6085 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6086 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6087 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6088 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6089 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6090 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6091 Num Peaks: 3
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6092 313.03357 548684
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6093 313.03952 12618725 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6094 411.11246 2380661 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6095
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6096 NAME: Spinosad
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6097 SCANNUMBER: 2899
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6098 RETENTIONTIME: 6.884336
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6099 PRECURSORMZ: 732.4695
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6100 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6101 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6102 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6103 FORMULA: C41H65NO10
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6104 INCHIKEY: SRJQTHAZUNRMPR-SFGMUSMWSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6105 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6106 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
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6107 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6108 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6109 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6110 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6111 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6112 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6113 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6114 Num Peaks: 24
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6115 85.06505 290872 "Theoretical m/z 85.06479, Mass diff 0 (3.06 ppm), SMILES OC(CC)CC, Annotation [C5H12O-3H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6116 95.08585 281431 "Theoretical m/z 95.085525, Mass diff 0 (3.42 ppm), SMILES CCCCCCC, Annotation [C7H16-5H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6117 97.06514 4107321 "Theoretical m/z 97.06479, Mass diff 0 (3.6 ppm), SMILES O1CCCCC1C, Annotation [C6H12O-3H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6118 98.09655 11811636 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6119 99.04415 1980639 "Theoretical m/z 99.044053, Mass diff 0 (0.98 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-3H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6120 99.08067 1702591 "Theoretical m/z 99.08044, Mass diff 0 (2.32 ppm), SMILES O1CCCCC1C, Annotation [C6H12O-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6121 101.05976 1777858 "Theoretical m/z 101.059703, Mass diff 0 (0.56 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6122 113.05991 355791 "Theoretical m/z 113.059709, Mass diff 0 (1.78 ppm), SMILES OC1OC(C)CCC1, Annotation [C6H12O2-3H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6123 115.0755 428942 "Theoretical m/z 115.075359, Mass diff 0 (1.23 ppm), SMILES OC1OC(C)CCC1, Annotation [C6H12O2-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6124 124.11241 549097 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6125 125.05997 1372437 "Theoretical m/z 125.059707, Mass diff 0 (2.11 ppm), SMILES O(C)C1OC(C)CCC1, Annotation [C7H14O2-5H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6126 129.09106 504378 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6127 142.12299 24420248 "Theoretical m/z 142.122638, Mass diff 0 (2.47 ppm), SMILES O1CCCC(N(C)C)C1C, Annotation [C8H17NO-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6128 145.08598 799808 "Theoretical m/z 145.085926, Mass diff 0 (0.37 ppm), SMILES O=CC(C)COCOCC, Annotation [C7H14O3-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6129 155.08551 1085827 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6130 157.08623 650576 "Theoretical m/z 157.085916, Mass diff 0 (2 ppm), SMILES O=COC(CC)CCCCO, Annotation [C8H16O3-3H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6131 160.13321 457492 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6132 169.10155 538427 "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6133 173.50937 310025
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6134 183.08075 246373 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6135 197.09599 753984 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6136 199.07574 416158 "Theoretical m/z 199.075905, Mass diff 0 (0 ppm), Formula C13H11O2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6137 201.0916 354498 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6138 225.09103 339682 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6139
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6140 NAME: Spirotetramat
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6141 SCANNUMBER: 1978
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6142 RETENTIONTIME: 6.637813
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6143 PRECURSORMZ: 374.1972
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6144 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6145 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6146 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6147 FORMULA: C21H27NO5
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6148 INCHIKEY: CLSVJBIHYWPGQY-UHFFFAOYSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6149 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6150 SMILES: CCOC(=O)OC1=C(C(=NC21CCC(CC2)OC)O)c1cc(C)ccc1C
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6151 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6152 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6153 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6154 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6155 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6156 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6157 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6158 Num Peaks: 25
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6159 117.07031 3145654 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6160 119.08569 1788706 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6161 131.08598 559926 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6162 143.08594 1443391 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6163 145.06535 755443 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6164 145.10147 3741174 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6165 147.08087 660014 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6166 155.08603 1939864 "Theoretical m/z 155.086075, Mass diff -0.001 (0 ppm), Formula C12H11"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6167 157.10155 488130 "Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6168 160.11253 518572 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6169 169.10155 615151 "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6170 173.06003 2045691 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6171 173.09608 1047769 "Theoretical m/z 173.09664, Mass diff 0 (0 ppm), Formula C12H13O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6172 182.10933 614118
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6173 183.11732 922964 "Theoretical m/z 183.117375, Mass diff 0 (0 ppm), Formula C14H15"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6174 188.10699 1101991 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6175 192.09375 469162
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6176 197.13313 1231311 "Theoretical m/z 197.133026, Mass diff -0.001 (0 ppm), Formula C15H17"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6177 207.11739 667038 "Theoretical m/z 207.117375, Mass diff -0.001 (0 ppm), Formula C16H15"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6178 216.10236 45921764 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6179 225.12729 615992 "Theoretical m/z 225.12794, Mass diff 0 (0 ppm), Formula C16H17O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6180 244.13345 5845476 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6181 253.12317 483222 "Theoretical m/z 253.122855, Mass diff -0.001 (0 ppm), Formula C17H17O2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6182 270.14972 5260680 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6183 302.17508 467268 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6184
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6185 NAME: Spinetoram J
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6186 SCANNUMBER: 2785
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6187 RETENTIONTIME: 6.875065
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6188 PRECURSORMZ: 748.4996
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6189 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6190 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6191 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6192 FORMULA: C42H69NO10
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6193 INCHIKEY: GOENIMGKWNZVDA-RWGFPKGXSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6194 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6195 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
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6196 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6197 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6198 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6199 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6200 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6201 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6202 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6203 Num Peaks: 19
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6204 87.04429 367892 "Theoretical m/z 87.044056, Mass diff 0 (2.69 ppm), SMILES O=COCCC, Annotation [C4H8O2-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6205 95.04928 288081 "Theoretical m/z 95.04914, Mass diff 0 (1.47 ppm), SMILES OC1CCC(C)C1, Annotation [C6H12O-5H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6206 97.06488 2777411 "Theoretical m/z 97.064788, Mass diff 0 (0.95 ppm), SMILES O(CC)CCCC, Annotation [C6H14O-5H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6207 98.09655 8992013 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6208 99.04415 801171 "Theoretical m/z 99.044053, Mass diff 0 (0.98 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-3H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6209 99.08067 1598443 "Theoretical m/z 99.080438, Mass diff 0 (2.34 ppm), SMILES OC(CC)CCC, Annotation [C6H14O-3H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6210 111.04435 203657 "Theoretical m/z 111.044057, Mass diff 0 (2.64 ppm), SMILES O(COC(C)C)CC, Annotation [C6H14O2-7H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6211 115.0755 975367 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6212 124.11241 446241 "Theoretical m/z 124.112624, Mass diff 0 (0 ppm), Formula C8H14N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6213 125.05997 894301 "Theoretical m/z 125.059707, Mass diff 0 (2.11 ppm), SMILES OCOC1CCC(C)C1, Annotation [C7H14O2-5H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6214 127.07556 507677 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6215 142.12299 18851726 "Theoretical m/z 142.122638, Mass diff 0 (2.47 ppm), SMILES O1CCCC(N(C)C)C1C, Annotation [C8H17NO-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6216 157.08623 430463 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6217 157.10155 1058798 "Theoretical m/z 157.10118, Mass diff 0 (2.35 ppm), SMILES C1=CC2C(C1)CCC3CCCC32, Annotation [C12H18-5H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6218 160.13321 524113 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6219 171.11707 230127 "Theoretical m/z 171.11682, Mass diff 0 (1.46 ppm), SMILES C1=CC2C(CCC3CCCC23)C1C, Annotation [C13H20-5H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6220 199.11194 246050 "Theoretical m/z 199.111739, Mass diff 0 (1.01 ppm), SMILES O=CC1=CC2C(CCC3CCCC23)C1C, Annotation [C14H20O-5H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6221 203.10715 581698 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6222 217.12222 236328 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6223
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6224 NAME: Hydramethylnon
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6225 SCANNUMBER: 1646
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6226 RETENTIONTIME: 6.67979
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6227 PRECURSORMZ: 495.1986
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6228 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6229 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6230 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6231 FORMULA: C25H24N4F6
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6232 INCHIKEY: IQVNEKKDSLOHHK-UHFFFAOYSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6233 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6234 SMILES: CC1(C)CNC(=NC1)NN=C(C=Cc1ccc(cc1)C(F)(F)F)C=Cc1ccc(cc1)C(F)(F)F
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6235 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6236 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6237 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6238 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6239 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6240 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6241 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6242 Num Peaks: 48
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6243 86.09703 592073 "Theoretical m/z 86.096974, Mass diff -0.001 (0 ppm), Formula C5H12N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6244 97.07668 1102254 "Theoretical m/z 97.076573, Mass diff -0.001 (0 ppm), Formula C5H9N2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6245 102.04713 162761 "Theoretical m/z 102.04695, Mass diff -0.001 (0 ppm), Formula C8H6"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6246 109.07671 152336 "Theoretical m/z 109.076573, Mass diff -0.001 (0 ppm), Formula C6H9N2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6247 111.09241 210434 "Theoretical m/z 111.092223, Mass diff -0.001 (0 ppm), Formula C6H11N2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6248 112.08799 1438576 "Theoretical m/z 112.087472, Mass diff -0.001 (0 ppm), Formula C5H10N3"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6249 112.1001 1334338
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6250 113.10799 1043525 "Theoretical m/z 113.107873, Mass diff -0.001 (0 ppm), Formula C6H13N2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6251 126.10352 2018271 "Theoretical m/z 126.103122, Mass diff -0.001 (0 ppm), Formula C6H12N3"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6252 127.11132 687935
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6253 128.1188 2868988 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6254 151.03604 3123530 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6255 153.11414 318101 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6256 159.04243 1900688 "Theoretical m/z 159.04216, Mass diff -0.001 (0 ppm), Formula C8H6F3"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6257 163.12367 266550 "Theoretical m/z 163.123523, Mass diff -0.001 (0 ppm), Formula C10H15N2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6258 169.04726 264978
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6259 171.04259 9972201 "Theoretical m/z 171.04216, Mass diff -0.001 (0 ppm), Formula C9H6F3"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6260 178.04718 949330 "Theoretical m/z 178.046831, Mass diff -0.001 (0 ppm), Formula C10H6F2N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6261 183.04219 978938 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6262 196.0376 218268 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6263 198.05374 693364 "Theoretical m/z 198.053059, Mass diff -0.001 (0 ppm), Formula C10H7F3N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6264 209.05803 231723 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6265 213.06461 1076938 "Theoretical m/z 213.063958, Mass diff -0.001 (0 ppm), Formula C10H8F3N2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6266 214.04874 274804
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6267 218.05339 138241 "Theoretical m/z 218.052979, Mass diff -0.001 (0 ppm), Formula C11H6F2N3"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6268 223.04858 173264 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6269 225.06474 1428863 "Theoretical m/z 225.063958, Mass diff -0.001 (0 ppm), Formula C11H8F3N2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6270 238.05968 4320120 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6271 239.08025 155000 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6272 247.08057 319312 "Theoretical m/z 247.079528, Mass diff -0.002 (0 ppm), Formula C12H9F2N4"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6273 253.14586 318558 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6274 255.08643 272181 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6275 267.08603 1563035 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6276 270.13541 250539
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6277 281.12677 392614 "Theoretical m/z 281.126558, Mass diff -0.001 (0 ppm), Formula C15H16F3N2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6278 295.14307 440522 "Theoretical m/z 295.142208, Mass diff -0.001 (0 ppm), Formula C16H18F3N2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6279 298.08517 500719 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6280 298.15424 170519 "Theoretical m/z 298.153107, Mass diff -0.002 (0 ppm), Formula C15H19F3N3"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6281 299.09323 317366 "Theoretical m/z 299.091984, Mass diff -0.002 (0 ppm), Formula C13H11F4N4"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6282 307.14276 192450 "Theoretical m/z 307.142208, Mass diff -0.001 (0 ppm), Formula C17H18F3N2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6283 323.14941 13337730 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6284 328.07541 186287 "Theoretical m/z 328.074937, Mass diff -0.001 (0 ppm), Formula C19H10F4N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6285 334.15344 701456 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6286 348.08228 404641 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6287 353.0658 262110
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6288 366.07346 193709 "Theoretical m/z 366.071744, Mass diff -0.002 (0 ppm), Formula C19H10F6N"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6289 368.08932 5815862
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6290 495.20059 2433116 "Theoretical m/z 495.198341, Mass diff -0.003 (0 ppm), Formula C25H25F6N4"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6291
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6292 NAME: Aminocarb_1
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6293 SCANNUMBER: 742
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6294 RETENTIONTIME: 0.8035756
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6295 PRECURSORMZ: 209.129
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6296 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6297 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6298 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6299 FORMULA: C11H16N2O2
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6300 INCHIKEY: IMIDOCRTMDIQIJ-UHFFFAOYSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6301 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6302 SMILES: CN=C(Oc1ccc(c(c1)C)N(C)C)O
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6303 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6304 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6305 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6306 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6307 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6308 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6309 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6310 Num Peaks: 5
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6311 120.05733 176701 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6312 122.06016 1917070 "Theoretical m/z 122.060589, Mass diff 0 (0 ppm), Formula C7H8NO"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6313 136.07611 928093 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6314 137.08363 8823033 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6315 152.10725 186336 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6316
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6317 NAME: Aminocarb_2
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6318 SCANNUMBER: 1198
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6319 RETENTIONTIME: 1.13997
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6320 PRECURSORMZ: 209.129
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6321 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6322 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6323 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6324 FORMULA: C11H16N2O2
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6325 INCHIKEY: IMIDOCRTMDIQIJ-UHFFFAOYSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6326 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6327 SMILES: CN=C(Oc1ccc(c(c1)C)N(C)C)O
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6328 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6329 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6330 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6331 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6332 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6333 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6334 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6335 Num Peaks: 5
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6336 120.05733 247123 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6337 122.06016 2666029 "Theoretical m/z 122.060589, Mass diff 0 (0 ppm), Formula C7H8NO"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6338 136.07611 1253139 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6339 137.08363 12201258 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6340 152.10725 242082 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6341
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6342 NAME: Propamocarb_1
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6343 SCANNUMBER: 687
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6344 RETENTIONTIME: 0.7535679
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6345 PRECURSORMZ: 189.1603
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6346 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6347 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6348 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6349 FORMULA: C9H20N2O2
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6350 INCHIKEY: WZZLDXDUQPOXNW-UHFFFAOYSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6351 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6352 SMILES: CCCOC(=NCCCN(C)C)O
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6353 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6354 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6355 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6356 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6357 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6358 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6359 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6360 Num Peaks: 2
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6361 86.0966 201548 "Theoretical m/z 86.096424, Mass diff 0 (2.05 ppm), SMILES N(C)(C)CCC, Annotation [C5H13N-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6362 102.05516 5038638 "Theoretical m/z 102.054958, Mass diff 0 (1.98 ppm), SMILES N=C(O)OCCC, Annotation [C4H9NO2-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6363
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6364 NAME: Propamocarb_2
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6365 SCANNUMBER: 1108
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6366 RETENTIONTIME: 1.081971
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6367 PRECURSORMZ: 189.1603
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6368 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6369 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6370 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6371 FORMULA: C9H20N2O2
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6372 INCHIKEY: WZZLDXDUQPOXNW-UHFFFAOYSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6373 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6374 SMILES: CCCOC(=NCCCN(C)C)O
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6375 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6376 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6377 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6378 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6379 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6380 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6381 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6382 Num Peaks: 2
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6383 86.0966 107829 "Theoretical m/z 86.096424, Mass diff 0 (2.05 ppm), SMILES N(C)(C)CCC, Annotation [C5H13N-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6384 102.05516 2507023 "Theoretical m/z 102.054958, Mass diff 0 (1.98 ppm), SMILES N=C(O)OCCC, Annotation [C4H9NO2-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6385
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6386 NAME: Formetanate_1
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6387 SCANNUMBER: 711
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6388 RETENTIONTIME: 0.7730471
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6389 PRECURSORMZ: 222.1239
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6390 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6391 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6392 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6393 FORMULA: C11H15N3O2
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6394 INCHIKEY: MYPKGPZHHQEODQ-UHFFFAOYSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6395 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6396 SMILES: CN=C(Oc1cccc(c1)N=CN(C)C)O
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6397 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6398 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6399 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6400 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6401 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6402 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6403 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6404 Num Peaks: 13
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6405 93.03365 1796 "Theoretical m/z 93.033489, Mass diff 0 (1.73 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6406 107.04935 1981 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6407 111.04435 82262 "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6408 118.04142 1927 "Theoretical m/z 118.041865, Mass diff 0 (0 ppm), Formula C8H6O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6409 120.04462 150907 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6410 121.03984 67610 "Theoretical m/z 121.040188, Mass diff 0 (0 ppm), Formula C6H5N2O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6411 122.06016 5909 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6412 122.75254 1678
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6413 150.98424 1930
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6414 165.1024 143887 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6415 173.50876 2616
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6416 200.05632 2056
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6417 208.52768 2170
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6418
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6419 NAME: Formetanate_2
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6420 SCANNUMBER: 1161
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6421 RETENTIONTIME: 1.13043
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6422 PRECURSORMZ: 222.1239
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6423 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6424 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6425 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6426 FORMULA: C11H15N3O2
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6427 INCHIKEY: MYPKGPZHHQEODQ-UHFFFAOYSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6428 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6429 SMILES: CN=C(Oc1cccc(c1)N=CN(C)C)O
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6430 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6431 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6432 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6433 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6434 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6435 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6436 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6437 Num Peaks: 15
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6438 91.05441 6330 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6439 93.03365 27201 "Theoretical m/z 93.033489, Mass diff 0 (1.73 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6440 107.04935 4024 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6441 111.04435 131558 "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6442 115.05429 3711 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6443 117.06996 5571 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6444 118.04177 4476 "Theoretical m/z 118.041865, Mass diff 0 (0 ppm), Formula C8H6O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6445 120.04462 274740 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6446 121.03984 113412 "Theoretical m/z 121.040188, Mass diff 0 (0 ppm), Formula C6H5N2O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6447 122.06016 7843 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6448 124.07605 4049 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6449 135.04427 4178 "Theoretical m/z 135.044604, Mass diff 0 (0 ppm), Formula C8H7O2"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6450 145.06488 3067 "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6451 164.95049 3848
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6452 165.1024 263802 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6453
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6454 NAME: Mexacarbate
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6455 SCANNUMBER: 1328
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6456 RETENTIONTIME: 1.682191
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6457 PRECURSORMZ: 223.1443
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6458 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6459 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6460 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6461 FORMULA: C12H18N2O2
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6462 INCHIKEY: YNEVBPNZHBAYOA-UHFFFAOYSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6463 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6464 SMILES: CN=C(Oc1cc(C)c(c(c1)C)N(C)C)O
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6465 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6466 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6467 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6468 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6469 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6470 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6471 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6472 Num Peaks: 5
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6473 134.07283 2632951 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6474 136.07611 26036728 "Theoretical m/z 136.076239, Mass diff 0 (0 ppm), Formula C8H10NO"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6475 150.092 1572118 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6476 151.09932 54847764 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6477 166.12282 1541928 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6478
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6479 NAME: Monceren
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6480 SCANNUMBER: 3999
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6481 RETENTIONTIME: 7.14553
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6482 PRECURSORMZ: 329.1426
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6483 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6484 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6485 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6486 FORMULA: C19H21N2OCl
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6487 INCHIKEY: OGYFATSSENRIKG-UHFFFAOYSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6488 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6489 SMILES: Clc1ccc(cc1)CN(C(=Nc1ccccc1)O)C1CCCC1
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6490 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6491 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6492 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6493 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6494 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6495 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6496 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6497 Num Peaks: 5
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6498 89.03881 550831 "Theoretical m/z 89.038575, Mass diff 0 (2.63 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6499 94.06543 635265 "Theoretical m/z 94.065123, Mass diff 0 (3.27 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6500 106.06545 446416 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6501 125.01307 512150
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6502 125.01532 37442116 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6503
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6504 NAME: Desmedipham
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6505 SCANNUMBER: 2271
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6506 RETENTIONTIME: 6.430396
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6507 PRECURSORMZ: 301.1192
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6508 PRECURSORTYPE: [M+H]+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6509 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6510 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6511 FORMULA: C16H16N2O4
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6512 INCHIKEY: WZJZMXBKUWKXTQ-UHFFFAOYSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6513 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6514 SMILES: CCOC(=Nc1cccc(c1)OC(=Nc1ccccc1)O)O
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6515 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6516 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6517 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6518 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6519 IONIZATION: ESI+
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6520 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6521 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6522 Num Peaks: 3
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6523 136.03947 1773399 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6524 154.04993 1002798 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6525 182.08162 6480130 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6526
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6527 NAME: Phenmedipham
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6528 SCANNUMBER: 2458
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6529 RETENTIONTIME: 6.570995
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6530 PRECURSORMZ: 301.1185
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
recetox
parents:
diff changeset
6531 PRECURSORTYPE: [M+H]+
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6532 IONMODE: Positive
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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6533 SPECTRUMTYPE: Centroid
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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6534 FORMULA: C16H16N2O4
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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6535 INCHIKEY: IDOWTHOLJBTAFI-UHFFFAOYSA-N
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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6536 INCHI:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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6537 SMILES: COC(=Nc1cccc(c1)OC(=Nc1cccc(c1)C)O)O
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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6538 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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6539 COLLISIONENERGY:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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6540 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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6541 INSTRUMENTTYPE: LC-ESI-Orbitrap
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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6542 IONIZATION: ESI+
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6543 LICENSE: CC BY-NC
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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6544 COMMENT:
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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6545 Num Peaks: 2
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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6546 136.03947 2596929 "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"
f680068b7863 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d
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6547 168.06587 7038054 "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"