MassBank Record: AU103205

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Norfloxacin; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU103205
RECORD_TITLE: Norfloxacin; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV AC$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$SPLASH: splash10-001i-0391000000-a84cfa736c2dcec4d545 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 136.0555 C8H7FN+ 5 136.0557 -1.25 148.0553 C9H7FN+ 5 148.0557 -2.42 152.0755 C8H9FN2+ 3 152.0744 6.88 161.0509 C9H6FN2+ 3 161.051 -0.41 161.062 C7H10FO3+ 5 161.0608 7.05 162.0694 C7H11FO3+ 5 162.0687 4.7 163.0648 C6H10FNO3+ 3 163.0639 5.62 165.082 C9H10FN2+ 3 165.0823 -1.57 171.091 C11H11N2+ 3 171.0917 -4.19 174.0582 C10H7FN2+ 3 174.0588 -3.2 175.0655 C10H8FN2+ 3 175.0666 -6.28 176.0733 C10H9FN2+ 3 176.0744 -6.59 177.0797 C7H12FNO3+ 3 177.0796 0.86 179.0609 C12H7N2+ 3 179.0604 2.69 179.0956 C7H14FNO3+ 3 179.0952 1.87 187.0654 C11H8FN2+ 3 187.0666 -6.25 188.0386 C10H5FN2O+ 4 188.038 2.95 189.0816 C11H10FN2+ 3 189.0823 -3.66 190.0874 C8H13FNO3+ 3 190.0874 0.03 197.0932 C9H13N2O3+ 5 197.0921 5.82 198.0654 C11H8N3O+ 6 198.0662 -3.97 198.103 C12H12N3+ 5 198.1026 2.01 203.0613 C11H8FN2O+ 4 203.0615 -1.27 203.0975 C12H12FN2+ 4 203.0979 -2.04 204.0671 C14H8N2+ 3 204.0682 -5.45 204.1055 C12H13FN2+ 4 204.1057 -1.11 205.0742 C11H11NO3+ 3 205.0733 4 205.1097 C12H15NO2+ 4 205.1097 0 211.1113 C10H14FN3O+ 5 211.1115 -1.13 217.0417 C11H6FN2O2+ 4 217.0408 4.06 217.0764 C15H9N2+ 4 217.076 1.74 219.089 C12H13NO3+ 6 219.089 0.01 225.0867 C13H11N3O+ 8 225.0897 -13.11 226.0982 C10H13FN3O2+ 6 226.0986 -1.93 226.1331 C14H16N3+ 5 226.1339 -3.42 231.0559 C12H8FN2O2+ 4 231.0564 -2.22 232.0598 C11[13]CH8FN2O2+ 1 232.0603 -2.39 233.0626 C16H8FN+ 6 233.0635 -3.81 235.0513 C11H8FN2O3+ 5 235.0513 -0.27 244.0712 C12H10N3O3+ 4 244.0717 -1.88 245.072 C13H10FN2O2+ 3 245.0721 -0.41 249.067 C12H10FN2O3+ 4 249.067 -0.04 253.0857 C11H12FN3O3+ 5 253.0857 -0.04 254.092 C14H12N3O2+ 5 254.0924 -1.54 254.1295 C12H17FN3O2+ 4 254.1299 -1.65 258.1396 C15H17FN3+ 3 258.1401 -2.12 259.0848 C14H12FN2O2+ 4 259.0877 -11.32 263.0836 C13H12FN2O3+ 3 263.0826 3.48 272.1026 C14H14N3O3+ 3 272.103 -1.36 274.0987 C14H13FN3O2+ 2 274.0986 0.23 274.1368 C15H17FN3O+ 3 274.135 6.37 282.1236 C16H16N3O2+ 2 282.1237 -0.41 292.1095 C14H15FN3O3+ 1 292.1092 1.09 300.1347 C16H18N3O3+ 1 300.1343 1.33 301.1378 C16H19N3O3+ 1 301.1421 -14.14 302.1291 C16H17FN3O2+ 1 302.1299 -2.76 320.1413 C16H19FN3O3+ 1 320.1405 2.48 321.1444 C14H19N5O4+ 2 321.1432 3.74 PK$NUM_PEAK: 58 PK$PEAK: m/z int. rel.int. 136.0555 444 16 148.0553 644 24 152.0755 424 16 161.0509 476 17 161.062 548 20 162.0694 324 12 163.0648 764 28 165.082 572 21 171.091 520 19 174.0582 320 12 175.0655 896 33 176.0733 2304 87 177.0797 344 12 179.0609 416 15 179.0956 360 13 187.0654 300 11 188.0386 472 17 189.0816 5996 226 190.0874 688 25 197.0932 508 19 198.0654 400 15 198.103 604 22 203.0613 2332 88 203.0975 784 29 204.0671 696 26 204.1055 4956 187 205.0742 584 22 205.1097 644 24 211.1113 956 36 217.0417 504 19 217.0764 308 11 219.089 332 12 225.0867 344 12 226.0982 884 33 226.1331 304 11 231.0559 26448 999 232.0598 3064 115 233.0626 416 15 235.0513 352 13 244.0712 436 16 245.072 476 17 249.067 1624 61 253.0857 316 11 254.092 1096 41 254.1295 544 20 258.1396 312 11 259.0848 304 11 263.0836 328 12 272.1026 1108 41 274.0987 408 15 274.1368 340 12 282.1236 484 18 292.1095 1132 42 300.1347 1124 42 301.1378 308 11 302.1291 1364 51 320.1413 2940 111 321.1444 468 17 //