Mercurial > repos > recetox > matchms_fingerprint_similarity

annotate test-data/split/one-per-file/3.msp @ 17:d7b517f2c5fe draft default tip

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8db07edd3b0d2ff778036dec410027ad58365488
author recetox
date Mon, 15 Jul 2024 07:53:36 +0000
parents 5be32c7ce669
children
Ignore whitespace changes - Everywhere: Within whitespace: At end of lines:
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10
5be32c7ce669 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
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1 NAME: 2,5-DICHLOROPHENOL
5be32c7ce669 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
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2 SYNONYM: 2,5-DICHLOROPHENOL
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3 DB#: JP000004
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4 INCHIKEY: RANCECPPZPIPNO-UHFFFAOYSA-N
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5 MW: 161.963920108
5be32c7ce669 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
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6 FORMULA: C6H4Cl2O
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7 PRECURSORMZ: 0
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8 ACCESSION: JP000004
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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
5be32c7ce669 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
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12 SMILES: Oc(c1)c(Cl)ccc(Cl)1
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13 INCHI: InChI=1S/C6H4Cl2O/c7-4-1-2-5(8)6(9)3-4/h1-3,9H
5be32c7ce669 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(Cl)=C([H])C([H])=C1Cl
5be32c7ce669 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
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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: 1495210335825
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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: 44
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25 51.0 5.05
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26 52.0 2.29
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27 53.0 22.87
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28 59.0 3.69
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29 60.0 16.58
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30 61.0 33.26
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31 62.0 62.1
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32 63.0 99.99
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33 64.0 11.61
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34 65.0 2.73
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35 66.0 4.11
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36 71.0 2.98
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37 72.0 12.03
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38 73.0 32.28
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39 74.0 12.69
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40 75.0 11.42
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41 81.0 6.65
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42 82.0 4.64
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43 83.0 3.82
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44 84.0 3.02
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45 85.0 2.81
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46 87.0 2.86
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47 89.0 2.17
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48 90.0 2.05
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49 91.0 6.28
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50 96.0 3.57
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51 97.0 15.64
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52 98.0 39.0
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53 99.0 33.72
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54 100.0 13.84
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55 101.0 10.87
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56 126.0 9.01
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57 127.0 3.11
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58 128.0 3.25
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59 133.0 6.28
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60 134.0 4.28
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61 135.0 4.21
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62 136.0 2.59
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63 161.0 11.74
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64 162.0 89.04
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65 163.0 12.37
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66 164.0 52.89
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67 165.0 4.62
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68 166.0 8.78
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