Mercurial > repos > recetox > matchms_convert
view test-data/split/one-per-file/1NITROPYRENE.msp @ 6:ece330bc4882 draft
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 13f4f7af12ec694a5f4ab7b3e52f46a4f67a245e
author | recetox |
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date | Sun, 19 Nov 2023 14:36:26 +0000 |
parents | b9cc12600553 |
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SYNONYM: 1-NITROPYRENE INCHIKEY: ALRLPDGCPYIVHP-UHFFFAOYSA-N FORMULA: C16H9NO2 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 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 COMPOUND_NAME: 1-NITROPYRENE SPECTRUM_ID: JP000001 NOMINAL_MASS: 247.063328528 PRECURSOR_MZ: 0.0 PARENT_MASS: 247.06333 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