MassBank Record: AU103501

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Sarafloxacin; LC-ESI-QTOF; MS2; CE: Ramp 23.3-35.0 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU103501
RECORD_TITLE: Sarafloxacin; LC-ESI-QTOF; MS2; CE: Ramp 23.3-35.0 eV; R=35000; [M+H]+
DATE: 2015.06.23
AUTHORS: Nikiforos Alygizakis, Anna Bletsou, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1035

CH$NAME: Sarafloxacin CH$NAME: 6-fluoro-1-(4-fluorophenyl)-4-oxo-7-piperazin-4-ium-1-ylquinoline-3-carboxylate CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C20H17F2N3O3 CH$EXACT_MASS: 385.1238 CH$SMILES: c1cc(ccc1n2cc(c(=O)c3c2cc(c(c3)F)N4CCNCC4)C(=O)O)F CH$IUPAC: InChI=1S/C20H17F2N3O3/c21-12-1-3-13(4-2-12)25-11-15(20(27)28)19(26)14-9-16(22)18(10-17(14)25)24-7-5-23-6-8-24/h1-4,9-11,23H,5-8H2,(H,27,28) CH$LINK: CAS 98105-99-8 CH$LINK: PUBCHEM CID:56208 CH$LINK: INCHIKEY XBHBWNFJWIASRO-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 50727 CH$LINK: COMPTOX DTXSID8048494
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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 23.3-35.0 eV AC$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 4.9 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.01% formic acid and 5mM ammonium formate AC$CHROMATOGRAPHY: SOLVENT B 90:10 methanol:water with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 360.1736 MS$FOCUSED_ION: PRECURSOR_M/Z 386.1311 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.8.1
PK$SPLASH: splash10-000i-0009000000-d47328df5ce72c290c73 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 270.0985 C15H14N2O3+ 12 270.0999 -5.35 285.0864 C16H11F2N2O+ 11 285.0834 10.5 292.1264 C17H18F2O2+ 8 292.1269 -1.87 299.1014 C17H13F2N2O+ 9 299.099 7.74 300.1035 C17H15FNO3+ 10 300.103 1.54 322.137 C16H18F2N3O2+ 5 322.1362 2.52 340.1285 C19H16F2N3O+ 3 340.1256 8.57 342.1439 C19H18F2N3O+ 1 342.1412 7.76 343.1474 C17H18FN5O2+ 3 343.1439 10.1 348.1174 C17H16F2N3O3+ 3 348.1154 5.65 366.1276 C20H17FN3O3+ 1 366.1248 7.52 367.1299 C20H18FN3O3+ 1 367.1327 -7.49 368.123 C20H16F2N3O2+ 1 368.1205 6.71 369.1239 C20H17F2N3O2+ 1 369.1283 -12.01 386.1346 C20H18F2N3O3+ 1 386.1311 9.16 387.1373 C18H18FN5O4+ 2 387.1337 9.32 388.1389 C19H18F2N4O3+ 1 388.1341 12.29 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 270.0985 1172 5 285.0864 1704 8 292.1264 1284 6 299.1014 16208 80 300.1035 3344 16 322.137 2132 10 340.1285 1212 6 342.1439 16720 83 343.1474 3980 19 348.1174 1552 7 366.1276 6968 34 367.1299 1880 9 368.123 18580 92 369.1239 5260 26 386.1346 200800 999 387.1373 57768 287 388.1389 6352 31 //