Mercurial > repos > recetox > msp_split

annotate test-data/34DICHLOROPHENOL.msp @ 0:e7825eae651e draft default tip

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"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_split commit 0d9dfeae375a6761b52be79111e228d950e2902e"
author recetox
date Fri, 25 Mar 2022 15:37:27 +0000
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0
e7825eae651e "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_split commit 0d9dfeae375a6761b52be79111e228d950e2902e"
recetox
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1 SYNONYM: 3,4-DICHLOROPHENOL
e7825eae651e "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_split commit 0d9dfeae375a6761b52be79111e228d950e2902e"
recetox
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2 DB#: JP000003
e7825eae651e "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_split commit 0d9dfeae375a6761b52be79111e228d950e2902e"
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3 INCHIKEY: WDNBURPWRNALGP-UHFFFAOYSA-N
e7825eae651e "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_split commit 0d9dfeae375a6761b52be79111e228d950e2902e"
recetox
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4 MW: 161.963920108
e7825eae651e "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_split commit 0d9dfeae375a6761b52be79111e228d950e2902e"
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5 FORMULA: C6H4Cl2O
e7825eae651e "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_split commit 0d9dfeae375a6761b52be79111e228d950e2902e"
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6 ACCESSION: JP000003
e7825eae651e "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_split commit 0d9dfeae375a6761b52be79111e228d950e2902e"
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7 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
e7825eae651e "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_split commit 0d9dfeae375a6761b52be79111e228d950e2902e"
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8 LICENSE: CC BY-NC-SA
e7825eae651e "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_split commit 0d9dfeae375a6761b52be79111e228d950e2902e"
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9 INSTRUMENT: VARIAN MAT-44
e7825eae651e "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_split commit 0d9dfeae375a6761b52be79111e228d950e2902e"
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10 SMILES: Oc(c1)cc(Cl)c(Cl)c1
e7825eae651e "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_split commit 0d9dfeae375a6761b52be79111e228d950e2902e"
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11 INCHI: InChI=1S/C6H4Cl2O/c7-5-2-1-4(9)3-6(5)8/h1-3,9H
e7825eae651e "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_split commit 0d9dfeae375a6761b52be79111e228d950e2902e"
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12 SMILES_2: [H]OC1=C([H])C([H])=C(Cl)C(Cl)=C1[H]
e7825eae651e "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_split commit 0d9dfeae375a6761b52be79111e228d950e2902e"
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13 INSTRUMENT_TYPE: EI-B
e7825eae651e "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_split commit 0d9dfeae375a6761b52be79111e228d950e2902e"
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14 MS_LEVEL: MS1
e7825eae651e "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_split commit 0d9dfeae375a6761b52be79111e228d950e2902e"
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15 IONIZATION_ENERGY: 70 eV
e7825eae651e "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_split commit 0d9dfeae375a6761b52be79111e228d950e2902e"
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16 ION_TYPE: [M]+*
e7825eae651e "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_split commit 0d9dfeae375a6761b52be79111e228d950e2902e"
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17 IONIZATION_MODE: positive
e7825eae651e "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_split commit 0d9dfeae375a6761b52be79111e228d950e2902e"
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18 LAST_AUTO-CURATION: 1495210335820
e7825eae651e "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_split commit 0d9dfeae375a6761b52be79111e228d950e2902e"
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19 MOLECULAR_FORMULA: C6H4Cl2O
e7825eae651e "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_split commit 0d9dfeae375a6761b52be79111e228d950e2902e"
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20 TOTAL_EXACT_MASS: 161.963920108
e7825eae651e "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_split commit 0d9dfeae375a6761b52be79111e228d950e2902e"
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21 COMPOUND_NAME: 3,4-DICHLOROPHENOL
e7825eae651e "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_split commit 0d9dfeae375a6761b52be79111e228d950e2902e"
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22 PRECURSOR_MZ: 0
e7825eae651e "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_split commit 0d9dfeae375a6761b52be79111e228d950e2902e"
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23 PARENT_MASS: 161.96392
e7825eae651e "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_split commit 0d9dfeae375a6761b52be79111e228d950e2902e"
recetox
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24 NUM PEAKS: 36
e7825eae651e "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_split commit 0d9dfeae375a6761b52be79111e228d950e2902e"
recetox
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25 51.0 2.25
e7825eae651e "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_split commit 0d9dfeae375a6761b52be79111e228d950e2902e"
recetox
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26 53.0 6.4
e7825eae651e "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_split commit 0d9dfeae375a6761b52be79111e228d950e2902e"
recetox
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27 60.0 4.13
e7825eae651e "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_split commit 0d9dfeae375a6761b52be79111e228d950e2902e"
recetox
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28 61.0 9.78
e7825eae651e "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_split commit 0d9dfeae375a6761b52be79111e228d950e2902e"
recetox
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29 62.0 20.36
e7825eae651e "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_split commit 0d9dfeae375a6761b52be79111e228d950e2902e"
recetox
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30 63.0 32.41
e7825eae651e "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_split commit 0d9dfeae375a6761b52be79111e228d950e2902e"
recetox
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31 64.0 5.58
e7825eae651e "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_split commit 0d9dfeae375a6761b52be79111e228d950e2902e"
recetox
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32 71.0 2.16
e7825eae651e "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_split commit 0d9dfeae375a6761b52be79111e228d950e2902e"
recetox
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33 72.0 8.31
e7825eae651e "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_split commit 0d9dfeae375a6761b52be79111e228d950e2902e"
recetox
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34 73.0 13.57
e7825eae651e "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_split commit 0d9dfeae375a6761b52be79111e228d950e2902e"
recetox
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35 74.0 6.23
e7825eae651e "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_split commit 0d9dfeae375a6761b52be79111e228d950e2902e"
recetox
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36 75.0 5.23
e7825eae651e "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_split commit 0d9dfeae375a6761b52be79111e228d950e2902e"
recetox
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37 81.0 8.28
e7825eae651e "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_split commit 0d9dfeae375a6761b52be79111e228d950e2902e"
recetox
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38 82.0 5.27
e7825eae651e "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_split commit 0d9dfeae375a6761b52be79111e228d950e2902e"
recetox
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39 83.0 2.81
e7825eae651e "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_split commit 0d9dfeae375a6761b52be79111e228d950e2902e"
recetox
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40 91.0 2.06
e7825eae651e "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_split commit 0d9dfeae375a6761b52be79111e228d950e2902e"
recetox
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41 97.0 6.25
e7825eae651e "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_split commit 0d9dfeae375a6761b52be79111e228d950e2902e"
recetox
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42 98.0 25.55
e7825eae651e "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_split commit 0d9dfeae375a6761b52be79111e228d950e2902e"
recetox
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43 99.0 33.74
e7825eae651e "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_split commit 0d9dfeae375a6761b52be79111e228d950e2902e"
recetox
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44 100.0 9.84
e7825eae651e "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_split commit 0d9dfeae375a6761b52be79111e228d950e2902e"
recetox
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45 101.0 12.32
e7825eae651e "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_split commit 0d9dfeae375a6761b52be79111e228d950e2902e"
recetox
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46 107.0 2.31
e7825eae651e "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_split commit 0d9dfeae375a6761b52be79111e228d950e2902e"
recetox
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47 109.0 2.08
e7825eae651e "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_split commit 0d9dfeae375a6761b52be79111e228d950e2902e"
recetox
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48 126.0 7.67
e7825eae651e "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_split commit 0d9dfeae375a6761b52be79111e228d950e2902e"
recetox
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49 127.0 3.67
e7825eae651e "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_split commit 0d9dfeae375a6761b52be79111e228d950e2902e"
recetox
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50 128.0 2.81
e7825eae651e "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_split commit 0d9dfeae375a6761b52be79111e228d950e2902e"
recetox
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51 133.0 5.09
e7825eae651e "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_split commit 0d9dfeae375a6761b52be79111e228d950e2902e"
recetox
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52 134.0 7.44
e7825eae651e "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_split commit 0d9dfeae375a6761b52be79111e228d950e2902e"
recetox
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53 135.0 3.61
e7825eae651e "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_split commit 0d9dfeae375a6761b52be79111e228d950e2902e"
recetox
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54 136.0 4.75
e7825eae651e "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_split commit 0d9dfeae375a6761b52be79111e228d950e2902e"
recetox
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55 161.0 3.6
e7825eae651e "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_split commit 0d9dfeae375a6761b52be79111e228d950e2902e"
recetox
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56 162.0 99.99
e7825eae651e "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_split commit 0d9dfeae375a6761b52be79111e228d950e2902e"
recetox
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57 163.0 8.7
e7825eae651e "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_split commit 0d9dfeae375a6761b52be79111e228d950e2902e"
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58 164.0 62.28
e7825eae651e "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_split commit 0d9dfeae375a6761b52be79111e228d950e2902e"
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59 165.0 4.54
e7825eae651e "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_split commit 0d9dfeae375a6761b52be79111e228d950e2902e"
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60 166.0 9.78
e7825eae651e "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_split commit 0d9dfeae375a6761b52be79111e228d950e2902e"
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61