Mercurial > repos > recetox > matchms_metadata_match
view test-data/split/one-per-file/1.msp @ 13:8a6bcc83171a draft
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 4b8a43b863ff8a0ff1d5a08e516068853adf358d
author | recetox |
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date | Tue, 16 Apr 2024 11:28:02 +0000 |
parents | 91b4b0c9a384 |
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NAME: 2,4-DINITROPHENOL SYNONYM: 2,4-DINITROPHENOL DB#: JP000002 INCHIKEY: UFBJCMHMOXMLKC-UHFFFAOYSA-N MW: 184.01202122799998 FORMULA: C6H4N2O5 PRECURSORMZ: 0 ACCESSION: JP000002 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH LICENSE: CC BY-NC-SA INSTRUMENT: VARIAN MAT-44 SMILES: [O-1][N+1](=O)c(c1)cc([N+1]([O-1])=O)c(O)c1 INCHI: InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H SMILES_2: [H]OC1=C([H])C([H])=C(C([H])=C1N(=O)=O)N(=O)=O EXACT_MASS: 184.01202 INSTRUMENT_TYPE: EI-B MS_LEVEL: MS1 IONIZATION_ENERGY: 70 eV ION_TYPE: [M]+* IONIZATION_MODE: positive LAST_AUTO-CURATION: 1495210335764 MOLECULAR_FORMULA: C6H4N2O5 TOTAL_EXACT_MASS: 184.01202122799998 NUM PEAKS: 64 51.0 27.22 52.0 19.9 53.0 61.8 54.0 6.76 55.0 13.95 56.0 3.86 57.0 11.52 60.0 6.43 61.0 13.38 62.0 36.19 63.0 61.37 64.0 26.2 65.0 6.74 66.0 5.1 67.0 7.43 68.0 10.32 69.0 29.16 70.0 5.53 71.0 6.11 73.0 4.14 74.0 3.92 75.0 3.49 76.0 4.33 77.0 6.21 78.0 5.1 79.0 35.07 80.0 9.85 81.0 16.0 82.0 5.37 83.0 6.13 84.0 2.96 85.0 3.0 90.0 12.01 91.0 53.25 92.0 28.32 93.0 18.25 94.0 3.51 95.0 6.41 96.0 5.43 97.0 5.12 98.0 2.43 105.0 3.76 106.0 6.35 107.0 38.97 108.0 7.11 109.0 3.98 111.0 2.63 120.0 2.12 121.0 4.45 122.0 4.0 123.0 3.14 126.0 2.12 136.0 2.77 137.0 3.14 138.0 3.55 149.0 4.12 153.0 4.02 154.0 39.3 155.0 3.16 168.0 3.29 183.0 3.26 184.0 99.99 185.0 8.17 186.0 1.34