Mercurial > repos > recetox > matchms_convert
comparison test-data/split/one-per-file/24DINITROPHENOL.msp @ 0:f0ad1b8685fd draft
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
| author | recetox |
|---|---|
| date | Tue, 02 May 2023 10:15:50 +0000 |
| parents | |
| children | b9cc12600553 |
comparison
equal
deleted
inserted
replaced
| -1:000000000000 | 0:f0ad1b8685fd |
|---|---|
| 1 SYNONYM: 2,4-DINITROPHENOL | |
| 2 DB#: JP000002 | |
| 3 INCHIKEY: UFBJCMHMOXMLKC-UHFFFAOYSA-N | |
| 4 MW: 184.01202122799998 | |
| 5 FORMULA: C6H4N2O5 | |
| 6 ACCESSION: JP000002 | |
| 7 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH | |
| 8 LICENSE: CC BY-NC-SA | |
| 9 INSTRUMENT: VARIAN MAT-44 | |
| 10 SMILES: [O-1][N+1](=O)c(c1)cc([N+1]([O-1])=O)c(O)c1 | |
| 11 INCHI: InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H | |
| 12 SMILES_2: [H]OC1=C([H])C([H])=C(C([H])=C1N(=O)=O)N(=O)=O | |
| 13 INSTRUMENT_TYPE: EI-B | |
| 14 MS_LEVEL: MS1 | |
| 15 IONIZATION_ENERGY: 70 eV | |
| 16 ION_TYPE: [M]+* | |
| 17 IONIZATION_MODE: positive | |
| 18 LAST_AUTO-CURATION: 1495210335764 | |
| 19 MOLECULAR_FORMULA: C6H4N2O5 | |
| 20 TOTAL_EXACT_MASS: 184.01202122799998 | |
| 21 COMPOUND_NAME: 2,4-DINITROPHENOL | |
| 22 PRECURSOR_MZ: 0 | |
| 23 PARENT_MASS: 184.01202 | |
| 24 NUM PEAKS: 64 | |
| 25 51.0 27.22 | |
| 26 52.0 19.9 | |
| 27 53.0 61.8 | |
| 28 54.0 6.76 | |
| 29 55.0 13.95 | |
| 30 56.0 3.86 | |
| 31 57.0 11.52 | |
| 32 60.0 6.43 | |
| 33 61.0 13.38 | |
| 34 62.0 36.19 | |
| 35 63.0 61.37 | |
| 36 64.0 26.2 | |
| 37 65.0 6.74 | |
| 38 66.0 5.1 | |
| 39 67.0 7.43 | |
| 40 68.0 10.32 | |
| 41 69.0 29.16 | |
| 42 70.0 5.53 | |
| 43 71.0 6.11 | |
| 44 73.0 4.14 | |
| 45 74.0 3.92 | |
| 46 75.0 3.49 | |
| 47 76.0 4.33 | |
| 48 77.0 6.21 | |
| 49 78.0 5.1 | |
| 50 79.0 35.07 | |
| 51 80.0 9.85 | |
| 52 81.0 16.0 | |
| 53 82.0 5.37 | |
| 54 83.0 6.13 | |
| 55 84.0 2.96 | |
| 56 85.0 3.0 | |
| 57 90.0 12.01 | |
| 58 91.0 53.25 | |
| 59 92.0 28.32 | |
| 60 93.0 18.25 | |
| 61 94.0 3.51 | |
| 62 95.0 6.41 | |
| 63 96.0 5.43 | |
| 64 97.0 5.12 | |
| 65 98.0 2.43 | |
| 66 105.0 3.76 | |
| 67 106.0 6.35 | |
| 68 107.0 38.97 | |
| 69 108.0 7.11 | |
| 70 109.0 3.98 | |
| 71 111.0 2.63 | |
| 72 120.0 2.12 | |
| 73 121.0 4.45 | |
| 74 122.0 4.0 | |
| 75 123.0 3.14 | |
| 76 126.0 2.12 | |
| 77 136.0 2.77 | |
| 78 137.0 3.14 | |
| 79 138.0 3.55 | |
| 80 149.0 4.12 | |
| 81 153.0 4.02 | |
| 82 154.0 39.3 | |
| 83 155.0 3.16 | |
| 84 168.0 3.29 | |
| 85 183.0 3.26 | |
| 86 184.0 99.99 | |
| 87 185.0 8.17 | |
| 88 186.0 1.34 | |
| 89 |