MassBank Record: AU103504

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Sarafloxacin; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU103504
RECORD_TITLE: Sarafloxacin; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2015.09.22
AUTHORS: Nikiforos Alygizakis, Anna Bletsou, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
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-1-ylquinoline-3-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C20H17F2N3O3 CH$EXACT_MASS: 385.1237978 CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV AC$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 5.0 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$FOCUSED_ION: BASE_PEAK 360.1716 MS$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 2.0.2
PK$SPLASH: splash10-000i-0009000000-be757d6bc548f7ae632e PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 171.0911 C11H11N2+ 5 171.0917 -3.33 189.0822 C11H10FN2+ 5 189.0823 -0.08 270.0957 C16H12F2N2+ 13 270.0963 -2.43 273.0837 C15H11F2N2O+ 9 273.0834 1.17 285.0866 C18H11N3O+ 11 285.0897 -10.65 291.1153 C15H16FN2O3+ 10 291.1139 4.6 292.0903 C16H14F2O3+ 11 292.0906 -0.86 292.1281 C17H18F2O2+ 9 292.1269 3.89 299.0991 C17H13F2N2O+ 9 299.099 0.18 300.1027 C17H15FNO3+ 9 300.103 -1.16 312.1299 C18H16F2N3+ 6 312.1307 -2.57 320.0852 C20H13FO3+ 7 320.0843 2.83 320.1212 C16H16F2N3O2+ 9 320.1205 2.01 338.0915 C18H13FN3O3+ 3 338.0935 -5.96 340.123 C19H17FN2O3+ 3 340.1218 3.61 348.1152 C17H16F2N3O3+ 3 348.1154 -0.5 366.1263 C20H17FN3O3+ 1 366.1248 3.94 367.1293 C20H18FN3O3+ 1 367.1327 -9.2 368.1202 C20H16F2N3O2+ 1 368.1205 -0.89 369.124 C19[13]CH16F2N3O2+ 1 369.1244 -1.12 386.1313 C20H18F2N3O3+ 1 386.1311 0.67 387.1361 C19[13]CH18F2N3O3+ 1 387.135 2.88 PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 171.0911 360 15 189.0822 984 41 270.0957 1188 50 273.0837 304 12 285.0866 500 21 291.1153 300 12 292.0903 412 17 292.1281 688 29 299.0991 1524 64 300.1027 532 22 312.1299 476 20 320.0852 736 31 320.1212 664 28 338.0915 788 33 340.123 464 19 348.1152 1328 56 366.1263 2936 124 367.1293 892 37 368.1202 6488 275 369.124 1292 54 386.1313 23508 999 387.1361 4628 196 //