Mercurial > repos > recetox > matchms_metadata_match

annotate test-data/split/one-per-file/6.msp @ 10:91b4b0c9a384 draft

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
author recetox
date Mon, 05 Feb 2024 10:38:50 +0000
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10
91b4b0c9a384 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
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1 NAME: 2,4-DICHLOROPHENOL
91b4b0c9a384 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
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2 SYNONYM: 2,4-DICHLOROPHENOL
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3 DB#: JP000007
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4 INCHIKEY: HFZWRUODUSTPEG-UHFFFAOYSA-N
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5 MW: 161.963920108
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6 FORMULA: C6H4Cl2O
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7 PRECURSORMZ: 0
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8 ACCESSION: JP000007
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9 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
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10 LICENSE: CC BY-NC-SA
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11 INSTRUMENT: VARIAN MAT-44
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12 SMILES: Oc(c1)c(Cl)cc(Cl)c1
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13 INCHI: InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H
91b4b0c9a384 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
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14 SMILES_2: [H]OC1=C([H])C([H])=C(Cl)C([H])=C1Cl
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15 EXACT_MASS: 161.96392
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16 INSTRUMENT_TYPE: EI-B
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17 MS_LEVEL: MS1
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18 IONIZATION_ENERGY: 70 eV
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19 ION_TYPE: [M]+*
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20 IONIZATION_MODE: positive
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21 LAST_AUTO-CURATION: 1495210335864
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22 MOLECULAR_FORMULA: C6H4Cl2O
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23 TOTAL_EXACT_MASS: 161.963920108
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24 NUM PEAKS: 37
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25 51.0 3.07
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26 53.0 12.34
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27 60.0 6.21
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28 61.0 19.31
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29 62.0 35.08
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30 63.0 99.99
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31 64.0 10.24
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32 66.0 2.25
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33 71.0 3.05
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34 72.0 10.59
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35 73.0 19.52
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36 74.0 8.59
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37 75.0 6.44
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38 81.0 6.82
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39 82.0 4.45
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40 83.0 2.77
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41 84.0 2.03
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42 91.0 2.34
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43 96.0 3.78
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44 97.0 31.79
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45 98.0 38.03
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46 99.0 21.59
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47 100.0 13.06
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48 101.0 4.67
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49 125.0 4.82
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50 126.0 20.32
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51 127.0 3.76
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52 128.0 7.38
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53 133.0 4.02
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54 134.0 2.72
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55 135.0 2.64
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56 161.0 19.22
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57 162.0 94.19
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58 163.0 15.34
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59 164.0 55.32
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60 165.0 5.54
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61 166.0 9.19
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