ACCESSION: MSBNK-Athens_Univ-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 water:methanol 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
//