MassBank Record: AU102803

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Difloxacin; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU102803
RECORD_TITLE: Difloxacin; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2016.02.21
AUTHORS: Nikiforos Alygizakis, Reza Aalizadeh, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1028

CH$NAME: Difloxacin CH$NAME: 6-fluoro-1-(4-fluorophenyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid CH$NAME: 6-fluoro-1-(4-fluorophenyl)-7-(4-methylpiperazin-4-ium-1-yl)-4-oxoquinoline-3-carboxylate CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C21H19F2N3O3 CH$EXACT_MASS: 399.1394479 CH$SMILES: CN1CCN(CC1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4=CC=C(C=C4)F)F CH$IUPAC: InChI=1S/C21H19F2N3O3/c1-24-6-8-25(9-7-24)19-11-18-15(10-17(19)23)20(27)16(21(28)29)12-26(18)14-4-2-13(22)3-5-14/h2-5,10-12H,6-9H2,1H3,(H,28,29) CH$LINK: CAS 98106-17-3 CH$LINK: CHEBI 4537 CH$LINK: CHEMSPIDER 50725 CH$LINK: COMPTOX DTXSID5048348 CH$LINK: INCHIKEY NOCJXYPHIIZEHN-UHFFFAOYSA-N CH$LINK: KEGG C11234 CH$LINK: PUBCHEM CID:56206
AC$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$CHROMATOGRAPHY: RETENTION_TIME 5.655 min AC$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 400.1507 MS$FOCUSED_ION: PRECURSOR_M/Z 400.1467 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1 MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10
PK$SPLASH: splash10-0udi-0003900000-eeb11a494a85c69cc39d PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 133.0859 C6H13O3+ 4 133.0859 0.21 279.0943 C14H13F2N2O2+ 6 279.094 1.31 285.0859 C16H11F2N2O+ 8 285.0834 8.8 299.1007 C17H13F2N2O+ 9 299.099 5.59 300.1058 C16[13]CH13F2N2O+ 1 300.1029 9.61 306.1427 C18H20F2O2+ 7 306.1426 0.43 334.1359 C17H18F2N3O2+ 6 334.1362 -0.73 336.1591 C17H20F2N3O2+ 1 336.1518 21.81 352.1145 C21H16F2NO2+ 3 352.1144 0.53 354.1113 C21H16F2O3+ 3 354.1062 14.36 354.1471 C20H18F2N3O+ 2 354.1412 16.5 356.1608 C20H20F2N3O+ 1 356.1569 10.86 357.1636 C19[13]CH20F2N3O+ 1 357.1608 7.82 362.1351 C18H18F2N3O3+ 3 362.1311 11.17 380.1469 C21H19FN3O3+ 1 380.1405 16.92 382.1403 C21H18F2N3O2+ 1 382.1362 10.95 383.143 C21H19F2N3O2+ 1 383.144 -2.6 384.1428 C20[13]CH19F2N3O2+ 1 384.1479 -13.15 400.1503 C21H20F2N3O3+ 1 400.1467 8.97 401.1537 C20[13]CH20F2N3O3+ 1 401.1506 7.77 402.1571 C19[13]C2H20F2N3O3+ 1 402.154 7.81 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 133.0859 396 7 279.0943 308 5 285.0859 824 14 299.1007 6680 121 300.1058 1500 27 306.1427 588 10 334.1359 628 11 336.1591 308 5 352.1145 320 5 354.1113 776 14 354.1471 584 10 356.1608 7312 132 357.1636 2296 41 362.1351 320 5 380.1469 480 8 382.1403 9464 172 383.143 2648 48 384.1428 332 6 400.1503 54952 999 401.1537 15240 277 402.1571 1752 31 //