annotate test-data/split/one-per-file/246TRICHLOROPHENOL.msp @ 11:5d8553853fab draft

planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 98223db312c30b0e121a1422a9534a3db3fbf0c0
author recetox
date Thu, 14 Dec 2023 13:48:13 +0000
parents b9cc12600553
children
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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: 2,4,6-TRICHLOROPHENOL
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2 INCHIKEY: LINPIYWFGCPVIE-UHFFFAOYSA-N
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3 FORMULA: C6H3Cl3O
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4 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
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5 LICENSE: CC BY-NC-SA
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6 INSTRUMENT: VARIAN MAT-44
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7 SMILES: Clc(c1)cc(Cl)c(O)c(Cl)1
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8 INCHI: InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H
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9 SMILES_2: [H]OC=1C(Cl)=C([H])C(Cl)=C([H])C1Cl
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10 INSTRUMENT_TYPE: EI-B
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11 MS_LEVEL: MS1
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12 IONIZATION_ENERGY: 70 eV
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13 ION_TYPE: [M]+*
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14 IONIZATION_MODE: positive
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15 LAST_AUTO-CURATION: 1495210336053
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16 MOLECULAR_FORMULA: C6H3Cl3O
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17 TOTAL_EXACT_MASS: 195.924947756
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18 COMPOUND_NAME: 2,4,6-TRICHLOROPHENOL
3
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19 SPECTRUM_ID: JP000010
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20 NOMINAL_MASS: 195.924947756
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21 PRECURSOR_MZ: 0.0
0
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22 PARENT_MASS: 195.92495
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23 NUM PEAKS: 66
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24 53.0 14.63
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25 55.0 2.49
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26 57.0 2.2
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27 60.0 12.21
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28 61.0 32.06
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29 62.0 42.22
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30 63.0 36.9
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31 64.0 4.32
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32 65.0 8.43
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33 66.0 23.0
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34 67.0 12.65
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35 68.0 2.71
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36 71.0 6.78
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37 72.0 13.68
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38 73.0 17.64
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39 74.0 8.84
f0ad1b8685fd planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
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40 75.0 5.57
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41 80.0 9.94
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42 81.0 8.84
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43 82.0 4.21
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44 83.0 8.62
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45 84.0 6.16
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46 85.0 5.83
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47 87.0 3.92
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48 89.0 2.2
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49 90.0 2.89
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50 91.0 2.09
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51 95.0 4.84
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52 96.0 34.11
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53 97.0 70.76
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54 98.0 39.72
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55 99.0 38.18
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56 100.0 10.63
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57 101.0 2.64
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58 106.0 2.45
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59 107.0 9.09
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60 108.0 3.77
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61 109.0 7.22
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62 111.0 2.23
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63 125.0 3.44
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64 126.0 8.91
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67 131.0 18.48
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68 132.0 57.96
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80 168.0 2.56
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81 169.0 3.63
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82 195.0 3.59
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83 196.0 99.99
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84 197.0 9.68
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85 198.0 91.34
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86 199.0 7.07
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87 200.0 28.42
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88 201.0 2.09
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89 202.0 3.04
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90