Mercurial > repos > recetox > matchms_metadata_match

annotate test-data/split/one-per-file/7.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: 3,5-DICHLOROPHENOL
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2 SYNONYM: 3,5-DICHLOROPHENOL
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3 DB#: JP000008
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4 INCHIKEY: VPOMSPZBQMDLTM-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: JP000008
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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)cc(Cl)cc(Cl)1
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13 INCHI: InChI=1S/C6H4Cl2O/c7-4-1-5(8)3-6(9)2-4/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]OC=1C([H])=C(Cl)C([H])=C(Cl)C1[H]
91b4b0c9a384 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: 1495210336053
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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: 32
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25 51.0 1.24
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26 53.0 4.19
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27 60.0 3.61
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28 61.0 8.59
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29 62.0 16.38
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30 63.0 31.53
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31 64.0 4.94
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32 72.0 4.88
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33 73.0 10.01
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34 74.0 4.53
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35 75.0 3.92
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36 81.0 6.85
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37 82.0 4.37
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38 83.0 2.46
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39 97.0 7.3
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40 98.0 27.86
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41 99.0 28.43
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42 100.0 10.31
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43 101.0 9.88
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44 126.0 8.1
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45 127.0 4.51
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46 128.0 3.3
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47 133.0 4.08
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48 134.0 6.58
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49 135.0 2.96
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50 136.0 4.15
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51 161.0 3.31
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52 162.0 99.99
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53 163.0 8.57
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54 164.0 60.06
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55 165.0 4.43
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56 166.0 9.68
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