MassBank Record: AU102903

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Enrofloxacin; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU102903
RECORD_TITLE: Enrofloxacin; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1029

CH$NAME: Enrofloxacin CH$NAME: 1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C19H22FN3O3 CH$EXACT_MASS: 359.1645198 CH$SMILES: CCN1CCN(CC1)C1=C(F)C=C2C(=O)C(=CN(C3CC3)C2=C1)C(O)=O CH$IUPAC: InChI=1S/C19H22FN3O3/c1-2-21-5-7-22(8-6-21)17-10-16-13(9-15(17)20)18(24)14(19(25)26)11-23(16)12-3-4-12/h9-12H,2-8H2,1H3,(H,25,26) CH$LINK: CAS 93106-60-6 CH$LINK: CHEBI 35720 CH$LINK: KEGG D02473 CH$LINK: PUBCHEM CID:71188 CH$LINK: INCHIKEY SPFYMRJSYKOXGV-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 64326 CH$LINK: COMPTOX DTXSID1045619
AC$INSTRUMENT: Bruker maXis Impact AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min AC$CHROMATOGRAPHY: RETENTION_TIME 4.555 min AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 238.0994 MS$FOCUSED_ION: PRECURSOR_M/Z 360.1718 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1 MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-03xr-0039000000-404c9616b722843c7906 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 203.0608 C14H7N2+ 3 203.0604 1.99 204.0684 C14H8N2+ 3 204.0682 0.75 205.0755 C13[13]CH8N2+ 1 205.0721 16.39 217.0751 C15H9N2+ 3 217.076 -4.12 221.0708 C14H9N2O+ 3 221.0709 -0.44 229.0778 C13H10FN2O+ 3 229.0772 2.68 231.0926 C13H12FN2O+ 3 231.0928 -1.05 233.0717 C12H10FN2O2+ 3 233.0721 -1.6 245.1085 C17H13N2+ 3 245.1073 4.72 246.1116 C16[13]CH13N2+ 1 246.1112 1.61 247.0864 C16H11N2O+ 3 247.0866 -0.92 257.1087 C15H14FN2O+ 3 257.1085 0.97 258.0659 C16H8N3O+ 5 258.0662 -1.14 261.1031 C17H13N2O+ 3 261.1022 3.17 262.106 C16[13]CH13N2O+ 1 262.1061 -0.52 273.138 C19H17N2+ 3 273.1386 -2.33 285.1263 C19H15N3+ 4 285.126 0.71 286.098 C18H12N3O+ 3 286.0975 1.93 287.1019 C17[13]CH12N3O+ 1 287.1014 1.88 288.1504 C16H19FN3O+ 4 288.1507 -1.1 296.1756 C18H22N3O+ 3 296.1757 -0.31 301.1221 C16H16FN3O2+ 3 301.1221 -0.03 314.1304 C17H17FN3O2+ 2 314.1299 1.53 314.166 C18H21FN3O+ 2 314.1663 -0.88 315.1697 C17[13]CH21FN3O+ 1 315.1702 -1.71 316.1823 C18H23FN3O+ 1 316.182 1.15 317.1851 C17[13]CH23FN3O+ 1 317.1859 -2.48 318.1613 C17H21FN3O2+ 2 318.1612 0.23 319.1645 C16[13]CH21FN3O2+ 1 319.1651 -2.04 342.1615 C19H21FN3O2+ 1 342.1612 0.67 343.164 C18[13]CH21FN3O2+ 1 343.1651 -3.4 344.1393 C18H19FN3O3+ 1 344.1405 -3.46 344.1671 C17[13]C2H21FN3O2+ 1 344.1685 -4.12 360.1723 C19H23FN3O3+ 1 360.1718 1.39 361.1755 C18[13]CH23FN3O3+ 1 361.1757 -0.53 362.1758 C17[13]C2H23FN3O3+ 1 362.1791 -8.87 PK$NUM_PEAK: 36 PK$PEAK: m/z int. rel.int. 203.0608 9336 23 204.0684 16284 41 205.0755 4192 10 217.0751 2764 7 221.0708 2732 6 229.0778 2148 5 231.0926 13288 33 233.0717 2944 7 245.1085 161376 410 246.1116 23376 59 247.0864 3700 9 257.1087 4832 12 258.0659 2020 5 261.1031 108184 275 262.106 9772 24 273.138 2120 5 285.1263 3488 8 286.098 13176 33 287.1019 2296 5 288.1504 7156 18 296.1756 2132 5 301.1221 3228 8 314.1304 2680 6 314.166 17676 44 315.1697 4280 10 316.1823 231956 590 317.1851 42460 108 318.1613 88824 226 319.1645 11556 29 342.1615 102348 260 343.164 20272 51 344.1393 5476 13 344.1671 2416 6 360.1723 392448 999 361.1755 74648 190 362.1758 9240 23 //