Mercurial > repos > recetox > matchms_metadata_match

annotate test-data/split/one-per-file/5.msp @ 12:7d171a8c71dc draft

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f14275bfdc2caa760d71d307ca1803eab1adde76
author recetox
date Wed, 13 Mar 2024 10:17:01 +0000
parents 91b4b0c9a384
children
Ignore whitespace changes - Everywhere: Within whitespace: At end of lines:
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91b4b0c9a384 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
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1 NAME: 2,3-DICHLOROPHENOL
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2 SYNONYM: 2,3-DICHLOROPHENOL
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3 DB#: JP000006
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4 INCHIKEY: UMPSXRYVXUPCOS-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: JP000006
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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)c(Cl)cc1
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13 INCHI: InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(9)6(4)8/h1-3,9H
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14 SMILES_2: [H]OC=1C([H])=C([H])C([H])=C(Cl)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: 1495210335870
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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: 42
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25 51.0 4.43
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26 53.0 10.39
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27 60.0 9.21
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28 61.0 24.93
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29 62.0 43.19
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30 63.0 99.99
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31 64.0 12.57
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32 65.0 4.81
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33 66.0 3.39
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34 71.0 3.67
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35 72.0 15.34
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36 73.0 25.07
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37 74.0 11.84
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38 75.0 8.79
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39 81.0 4.78
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40 82.0 3.25
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41 83.0 2.63
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42 84.0 3.87
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43 85.0 2.49
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44 87.0 5.09
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45 89.0 2.21
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46 91.0 6.02
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47 96.0 3.11
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48 97.0 12.05
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49 98.0 35.88
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50 99.0 22.09
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51 100.0 13.5
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52 101.0 6.26
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53 107.0 3.33
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54 109.0 2.73
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55 125.0 3.11
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56 126.0 59.16
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57 127.0 5.61
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58 128.0 19.32
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59 133.0 5.33
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60 135.0 2.84
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61 161.0 2.52
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62 162.0 68.96
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63 163.0 6.51
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64 164.0 51.64
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65 165.0 2.9
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66 166.0 7.58
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