ACCESSION: MSBNK-BAFG-CSL2311109098
RECORD_TITLE: Norfloxacin; LC-ESI-QTOF; MS2; 40 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Norfloxacin
CH$COMPOUND_CLASS: Antimicrobial; Pharmaceutical
CH$FORMULA: C₁₆H₁₈FN₃O₃
CH$EXACT_MASS: 319.1332
CH$SMILES: CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCNCC3)F)C(=O)O
CH$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$LINK: CAS 70458-96-7
CH$LINK: INCHIKEY OGJPXUAPXNRGGI-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.167 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 320.1405
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0ue9-0196000000-585208b378d1f4a569d5
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  136.0591 0.5 14
  161.0511 0.5 14
  163.0673 0.6 17
  174.0592 0.4 11
  175.0674 0.5 14
  176.074 2 57
  187.0649 0.5 14
  189.0822 2.5 72
  190.0581 0.7 20
  191.0521 0.4 11
  191.0652 0.4 11
  198.1036 0.9 26
  203.0622 2.3 66
  204.1038 2.9 83
  205.0766 3.1 89
  207.0914 0.6 17
  211.1166 0.7 20
  217.0797 0.5 14
  219.0909 1.3 37
  225.0905 0.7 20
  226.1005 0.8 23
  226.1367 0.5 14
  227.1095 0.7 20
  231.0554 11.5 333
  233.1052 6.3 182
  245.0686 0.5 14
  246.1394 0.7 20
  253.0902 0.7 20
  254.0939 3 86
  254.1342 0.9 26
  256.1437 1.8 52
  274.0972 1.8 52
  276.147 6.7 194
  282.1216 6.4 185
  302.1293 34.5 999
  320.1392 4.1 118
//