Mercurial > repos > recetox > matchms_convert

annotate test-data/split/one-per-file/1NITROPYRENE.msp @ 2:49ef4455b0c2 draft

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
author recetox
date Thu, 25 May 2023 09:06:39 +0000
parents f0ad1b8685fd
children b9cc12600553
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f0ad1b8685fd planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
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1 SYNONYM: 1-NITROPYRENE
f0ad1b8685fd planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
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2 DB#: JP000001
f0ad1b8685fd planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
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3 INCHIKEY: ALRLPDGCPYIVHP-UHFFFAOYSA-N
f0ad1b8685fd planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
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4 MW: 247.063328528
f0ad1b8685fd planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
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5 FORMULA: C16H9NO2
f0ad1b8685fd planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
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6 ACCESSION: JP000001
f0ad1b8685fd planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
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7 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
f0ad1b8685fd planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
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8 LICENSE: CC BY-NC-SA
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9 INSTRUMENT: VARIAN MAT-44
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10 SMILES: [O-1][N+1](=O)c(c4)c(c1)c(c3c4)c(c2cc3)c(ccc2)c1
f0ad1b8685fd planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
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11 INCHI: InChI=1S/C16H9NO2/c18-17(19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H
f0ad1b8685fd planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
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12 SMILES_2: [H]C=1C([H])=C2C([H])=C([H])C3=C([H])C([H])=C(C=4C([H])=C([H])C(C1[H])=C2C34)N(=O)=O
f0ad1b8685fd planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
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13 INSTRUMENT_TYPE: EI-B
f0ad1b8685fd planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
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14 MS_LEVEL: MS1
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15 IONIZATION_ENERGY: 70 eV
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16 ION_TYPE: [M]+*
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17 IONIZATION_MODE: positive
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18 LAST_AUTO-CURATION: 1495210335755
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19 MOLECULAR_FORMULA: C16H9NO2
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20 TOTAL_EXACT_MASS: 247.063328528
f0ad1b8685fd planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
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21 COMPOUND_NAME: 1-NITROPYRENE
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22 PRECURSOR_MZ: 0
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23 PARENT_MASS: 247.06333
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24 NUM PEAKS: 75
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25 51.0 2.66
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26 55.0 8.0
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27 57.0 7.33
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28 58.0 1.33
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29 59.0 1.33
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30 60.0 14.0
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31 61.0 1.33
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32 62.0 3.33
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33 63.0 3.33
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34 66.0 1.33
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35 68.0 8.66
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36 70.0 2.0
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37 72.0 5.33
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38 73.0 7.33
f0ad1b8685fd planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
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39 74.0 3.33
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40 75.0 2.66
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41 76.0 2.0
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42 78.0 1.33
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43 80.0 4.0
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44 81.0 2.0
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45 82.0 1.33
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46 83.0 3.33
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47 86.0 12.66
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48 87.0 8.66
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49 92.0 2.0
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50 93.0 10.0
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51 94.0 6.0
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52 98.0 14.66
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53 99.0 83.33
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54 100.0 60.66
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55 104.0 4.0
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56 107.0 1.33
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57 108.0 1.33
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58 110.0 3.33
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59 112.0 1.33
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60 113.0 1.33
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61 115.0 1.33
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62 116.0 1.33
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63 120.0 1.33
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64 122.0 4.0
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65 123.0 2.66
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66 124.0 2.66
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67 125.0 2.0
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68 126.0 1.33
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69 134.0 1.33
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70 135.0 2.0
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71 137.0 1.33
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72 147.0 1.33
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73 149.0 2.0
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74 150.0 4.66
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75 151.0 3.33
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76 159.0 2.0
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77 162.0 2.0
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78 163.0 2.66
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79 173.0 2.0
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80 174.0 8.66
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81 175.0 4.66
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82 177.0 2.0
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83 187.0 5.33
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84 188.0 4.66
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85 189.0 56.66
f0ad1b8685fd planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
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86 190.0 12.0
f0ad1b8685fd planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
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87 191.0 16.66
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88 198.0 10.66
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89 199.0 9.33
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90 200.0 72.66
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91 201.0 99.99
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92 202.0 16.0
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93 203.0 1.33
f0ad1b8685fd planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
diff changeset
94 207.0 1.33
f0ad1b8685fd planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
parents:
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95 214.0 1.33
f0ad1b8685fd planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
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96 217.0 25.33
f0ad1b8685fd planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
recetox
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97 218.0 5.33
f0ad1b8685fd planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
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98 247.0 52.66
f0ad1b8685fd planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
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99 248.0 10.16
f0ad1b8685fd planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
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