Mercurial > repos > recetox > matchms_remove_key
view test-data/split/one-per-file/0.msp @ 3:358a151ab81e draft
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
author | recetox |
---|---|
date | Mon, 05 Feb 2024 10:41:13 +0000 |
parents | |
children |
line wrap: on
line source
NAME: 1-NITROPYRENE SYNONYM: 1-NITROPYRENE DB#: JP000001 INCHIKEY: ALRLPDGCPYIVHP-UHFFFAOYSA-N MW: 247.063328528 FORMULA: C16H9NO2 PRECURSORMZ: 0 ACCESSION: JP000001 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(c4)c(c1)c(c3c4)c(c2cc3)c(ccc2)c1 INCHI: InChI=1S/C16H9NO2/c18-17(19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H SMILES_2: [H]C=1C([H])=C2C([H])=C([H])C3=C([H])C([H])=C(C=4C([H])=C([H])C(C1[H])=C2C34)N(=O)=O EXACT_MASS: 247.06333 INSTRUMENT_TYPE: EI-B MS_LEVEL: MS1 IONIZATION_ENERGY: 70 eV ION_TYPE: [M]+* IONIZATION_MODE: positive LAST_AUTO-CURATION: 1495210335755 MOLECULAR_FORMULA: C16H9NO2 TOTAL_EXACT_MASS: 247.063328528 NUM PEAKS: 75 51.0 2.66 55.0 8.0 57.0 7.33 58.0 1.33 59.0 1.33 60.0 14.0 61.0 1.33 62.0 3.33 63.0 3.33 66.0 1.33 68.0 8.66 70.0 2.0 72.0 5.33 73.0 7.33 74.0 3.33 75.0 2.66 76.0 2.0 78.0 1.33 80.0 4.0 81.0 2.0 82.0 1.33 83.0 3.33 86.0 12.66 87.0 8.66 92.0 2.0 93.0 10.0 94.0 6.0 98.0 14.66 99.0 83.33 100.0 60.66 104.0 4.0 107.0 1.33 108.0 1.33 110.0 3.33 112.0 1.33 113.0 1.33 115.0 1.33 116.0 1.33 120.0 1.33 122.0 4.0 123.0 2.66 124.0 2.66 125.0 2.0 126.0 1.33 134.0 1.33 135.0 2.0 137.0 1.33 147.0 1.33 149.0 2.0 150.0 4.66 151.0 3.33 159.0 2.0 162.0 2.0 163.0 2.66 173.0 2.0 174.0 8.66 175.0 4.66 177.0 2.0 187.0 5.33 188.0 4.66 189.0 56.66 190.0 12.0 191.0 16.66 198.0 10.66 199.0 9.33 200.0 72.66 201.0 99.99 202.0 16.0 203.0 1.33 207.0 1.33 214.0 1.33 217.0 25.33 218.0 5.33 247.0 52.66 248.0 10.16