Mercurial > repos > recetox > matchms_spectral_similarity

annotate test-data/split/one-per-file/24DINITROPHENOL.msp @ 0:a94cb0dc269e draft default tip

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
author recetox
date Tue, 27 Jun 2023 14:21:49 +0000
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a94cb0dc269e planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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1 SYNONYM: 2,4-DINITROPHENOL
a94cb0dc269e planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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2 INCHIKEY: UFBJCMHMOXMLKC-UHFFFAOYSA-N
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3 FORMULA: C6H4N2O5
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4 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
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5 LICENSE: CC BY-NC-SA
a94cb0dc269e planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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6 INSTRUMENT: VARIAN MAT-44
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7 SMILES: [O-1][N+1](=O)c(c1)cc([N+1]([O-1])=O)c(O)c1
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8 INCHI: InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H
a94cb0dc269e planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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9 SMILES_2: [H]OC1=C([H])C([H])=C(C([H])=C1N(=O)=O)N(=O)=O
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10 INSTRUMENT_TYPE: EI-B
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11 MS_LEVEL: MS1
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12 IONIZATION_ENERGY: 70 eV
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13 ION_TYPE: [M]+*
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14 IONIZATION_MODE: positive
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15 LAST_AUTO-CURATION: 1495210335764
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16 MOLECULAR_FORMULA: C6H4N2O5
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17 TOTAL_EXACT_MASS: 184.01202122799998
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18 COMPOUND_NAME: 2,4-DINITROPHENOL
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19 SPECTRUM_ID: JP000002
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20 NOMINAL_MASS: 184.01202122799998
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21 PRECURSOR_MZ: 0.0
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22 PARENT_MASS: 184.01202
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23 NUM PEAKS: 64
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24 51.0 27.22
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25 52.0 19.9
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26 53.0 61.8
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32 61.0 13.38
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35 64.0 26.2
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36 65.0 6.74
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37 66.0 5.1
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38 67.0 7.43
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39 68.0 10.32
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40 69.0 29.16
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43 73.0 4.14
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54 84.0 2.96
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