Mercurial > repos > recetox > matchms_metadata_match

annotate test-data/split/one-per-file/24DICHLOROPHENOL.msp @ 4:c72e982d622a draft

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 0f836e483fe3727580d6d1239135203b20812504
author recetox
date Wed, 22 Nov 2023 14:26:43 +0000
parents 03bc9b7f40f6
children
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03bc9b7f40f6 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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1 SYNONYM: 2,4-DICHLOROPHENOL
03bc9b7f40f6 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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2 INCHIKEY: HFZWRUODUSTPEG-UHFFFAOYSA-N
03bc9b7f40f6 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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3 FORMULA: C6H4Cl2O
03bc9b7f40f6 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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4 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
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5 LICENSE: CC BY-NC-SA
03bc9b7f40f6 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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6 INSTRUMENT: VARIAN MAT-44
03bc9b7f40f6 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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7 SMILES: Oc(c1)c(Cl)cc(Cl)c1
03bc9b7f40f6 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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8 INCHI: InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H
03bc9b7f40f6 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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9 SMILES_2: [H]OC1=C([H])C([H])=C(Cl)C([H])=C1Cl
03bc9b7f40f6 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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10 INSTRUMENT_TYPE: EI-B
03bc9b7f40f6 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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11 MS_LEVEL: MS1
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12 IONIZATION_ENERGY: 70 eV
03bc9b7f40f6 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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13 ION_TYPE: [M]+*
03bc9b7f40f6 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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14 IONIZATION_MODE: positive
03bc9b7f40f6 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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15 LAST_AUTO-CURATION: 1495210335864
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16 MOLECULAR_FORMULA: C6H4Cl2O
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17 TOTAL_EXACT_MASS: 161.963920108
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18 COMPOUND_NAME: 2,4-DICHLOROPHENOL
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19 SPECTRUM_ID: JP000007
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20 NOMINAL_MASS: 161.963920108
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21 PRECURSOR_MZ: 0.0
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22 PARENT_MASS: 161.96392
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23 NUM PEAKS: 37
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24 51.0 3.07
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25 53.0 12.34
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26 60.0 6.21
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27 61.0 19.31
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28 62.0 35.08
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29 63.0 99.99
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30 64.0 10.24
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31 66.0 2.25
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32 71.0 3.05
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33 72.0 10.59
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34 73.0 19.52
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35 74.0 8.59
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36 75.0 6.44
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37 81.0 6.82
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38 82.0 4.45
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39 83.0 2.77
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40 84.0 2.03
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41 91.0 2.34
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42 96.0 3.78
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43 97.0 31.79
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44 98.0 38.03
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45 99.0 21.59
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46 100.0 13.06
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47 101.0 4.67
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48 125.0 4.82
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49 126.0 20.32
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50 127.0 3.76
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51 128.0 7.38
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52 133.0 4.02
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53 134.0 2.72
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54 135.0 2.64
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55 161.0 19.22
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56 162.0 94.19
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57 163.0 15.34
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58 164.0 55.32
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59 165.0 5.54
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60 166.0 9.19
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