ACCESSION: MSBNK-Athens_Univ-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 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$SPLASH: splash10-001i-0391000000-a84cfa736c2dcec4d545
PK$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
//