MassBank Record: AU103204

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Norfloxacin; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU103204
RECORD_TITLE: Norfloxacin; 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 1032

CH$NAME: Norfloxacin CH$NAME: 1-ethyl-6-fluoro-4-oxo-7-piperazin-4-ium-1-ylquinoline-3-carboxylate CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C16H18FN3O3 CH$EXACT_MASS: 319.1332197 CH$SMILES: CCn1cc(c(=O)c2c1cc(c(c2)F)N3CCNCC3)C(=O)O CH$IUPAC: InChI=1S/C16H18FN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23) CH$LINK: CAS 68077-27-0 CH$LINK: CHEBI 100246 CH$LINK: KEGG C06687 CH$LINK: PUBCHEM CID:4539 CH$LINK: INCHIKEY OGJPXUAPXNRGGI-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 4380 CH$LINK: COMPTOX DTXSID7037680
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 4.6 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$FOCUSED_ION: BASE_PEAK 254.0592 MS$FOCUSED_ION: PRECURSOR_M/Z 320.1405 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$SPLASH: splash10-00di-0069000000-4d54becdaa4caedbe3b2 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 163.0673 C9H8FN2+ 3 163.0666 4.33 171.0903 C8H13NO3+ 3 171.089 7.53 176.0738 C10H9FN2+ 3 176.0744 -3.51 179.0993 C10H12FN2+ 5 179.0979 8.07 189.082 C11H10FN2+ 3 189.0823 -1.29 198.1026 C12H12N3+ 5 198.1026 0.15 203.0615 C11H8FN2O+ 4 203.0615 0.09 204.0693 C11H9FN2O+ 4 204.0693 -0.2 204.1056 C12H13FN2+ 4 204.1057 -0.59 205.0776 C11H10FN2O+ 5 205.0772 2.08 205.1096 C12H15NO2+ 4 205.1097 -0.69 211.1108 C13H13N3+ 5 211.1104 1.84 219.0923 C12H12FN2O+ 4 219.0928 -2.17 226.0975 C13H12N3O+ 6 226.0975 0.1 226.1361 C13H19FO2+ 5 226.1364 -0.97 231.0562 C12H8FN2O2+ 4 231.0564 -1 232.0596 C14[13]CH7N2O+ 1 232.0592 1.92 233.1092 C13H14FN2O+ 6 233.1085 3.05 249.0677 C12H10FN2O3+ 4 249.067 2.84 253.0853 C11H12FN3O3+ 5 253.0857 -1.49 254.0932 C11H13FN3O3+ 5 254.0935 -1.39 254.1284 C15H16N3O+ 5 254.1288 -1.69 259.0873 C14H12FN2O2+ 2 259.0877 -1.6 263.0834 C13H12FN2O3+ 3 263.0826 2.75 272.103 C14H14N3O3+ 3 272.103 0.16 273.1084 C14H15N3O3+ 3 273.1108 -8.77 274.0998 C16H15FO3+ 2 274.1 -0.72 274.136 C15H17FN3O+ 2 274.135 3.66 282.1245 C13H17FN3O3+ 2 282.1248 -1.06 283.1284 C16H17N3O2+ 2 283.1315 -11.17 292.1093 C14H15FN3O3+ 1 292.1092 0.19 300.135 C16H18N3O3+ 1 300.1343 2.51 301.1378 C16H19N3O3+ 1 301.1421 -14.18 302.1292 C16H17FN3O2+ 1 302.1299 -2.36 303.134 C15[13]CH17FN3O2+ 1 303.1338 0.7 320.1403 C16H19FN3O3+ 1 320.1405 -0.55 321.1438 C15[13]CH19FN3O3+ 1 321.1444 -2 PK$NUM_PEAK: 37 PK$PEAK: m/z int. rel.int. 163.0673 368 13 171.0903 340 12 176.0738 400 14 179.0993 440 16 189.082 968 36 198.1026 316 11 203.0615 768 28 204.0693 452 16 204.1056 2656 99 205.0776 928 34 205.1096 396 14 211.1108 708 26 219.0923 336 12 226.0975 772 28 226.1361 612 22 231.0562 13116 489 232.0596 1676 62 233.1092 956 35 249.0677 768 28 253.0853 548 20 254.0932 980 36 254.1284 784 29 259.0873 364 13 263.0834 440 16 272.103 1688 62 273.1084 300 11 274.0998 860 32 274.136 656 24 282.1245 1900 70 283.1284 356 13 292.1093 892 33 300.135 4168 155 301.1378 720 26 302.1292 7972 297 303.134 1180 44 320.1403 26772 999 321.1438 3512 131 //