Mercurial > repos > recetox > matchms_metadata_match

annotate test-data/split/one-per-file/4.msp @ 13:8a6bcc83171a draft

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 4b8a43b863ff8a0ff1d5a08e516068853adf358d
author recetox
date Tue, 16 Apr 2024 11:28:02 +0000
parents 91b4b0c9a384
children
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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: 2,6-DICHLOROPHENOL
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2 SYNONYM: 2,6-DICHLOROPHENOL
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3 DB#: JP000005
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4 INCHIKEY: HOLHYSJJBXSLMV-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: JP000005
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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: Clc(c1)c(O)c(Cl)cc1
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13 INCHI: InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(8)6(4)9/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]OC=1C(Cl)=C([H])C([H])=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: 1495210335848
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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: 33
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25 53.0 7.25
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26 60.0 3.0
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27 61.0 8.88
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28 62.0 17.84
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29 63.0 70.92
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30 64.0 8.02
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31 65.0 2.01
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32 72.0 5.48
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33 73.0 12.35
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34 74.0 4.63
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35 75.0 4.81
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36 81.0 6.73
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37 82.0 4.37
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38 83.0 2.09
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39 91.0 3.83
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40 97.0 7.27
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41 98.0 34.04
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42 99.0 15.04
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43 100.0 13.17
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44 101.0 4.37
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45 107.0 2.61
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46 125.0 2.01
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47 126.0 33.42
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48 127.0 3.34
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49 128.0 11.41
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50 133.0 3.34
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51 135.0 2.17
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52 161.0 2.35
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53 162.0 99.99
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54 163.0 8.23
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55 164.0 63.43
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56 165.0 4.35
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57 166.0 9.91
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