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MassBank Record: MSBNK-BAFG-CSL2311109093

Norfloxacin; LC-ESI-QTOF; MS2; 90 V

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-BAFG-CSL2311109093
RECORD_TITLE: Norfloxacin; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-001i-0900000000-c595d47bd8ad2a84c5cf
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  75.029 0.9 187
  77.0399 0.7 145
  83.036 0.5 104
  89.042 0.9 187
  95.0323 0.9 187
  98.0155 0.5 104
  99.0279 0.4 83
  100.0202 0.4 83
  101.04 1.8 374
  106.0207 0.4 83
  107.0303 2.8 582
  108.0358 0.9 187
  109.0473 0.8 166
  113.0304 0.5 104
  114.0347 0.8 166
  115.0548 0.9 187
  116.0511 1.3 270
  120.0397 0.8 166
  121.0408 1.1 228
  122.0444 0.5 104
  126.0329 0.7 145
  128.0495 2.8 582
  129.0454 0.6 124
  129.0586 0.5 104
  130.0657 1 208
  132.0229 3.9 811
  133.0335 4.7 978
  134.043 2.4 499
  135.049 1.4 291
  139.0366 0.6 124
  140.0469 1.4 291
  142.0647 0.5 104
  146.0374 1.6 333
  147.049 1.7 353
  148.0564 4.8 999
  155.0623 1.9 395
  158.0392 0.4 83
  160.0223 0.8 166
  160.0462 3.3 686
  161.0275 1 208
  161.0539 2 416
  162.0332 0.7 145
  163.0437 0.4 83
  167.0576 0.4 83
  173.0529 2.8 582
  174.0571 1.7 353
  175.0278 0.4 83
  175.0683 1.4 291
  187.0305 1.8 374
  187.0656 1.1 228
  188.0355 1.8 374
  188.0749 0.4 83
  189.0793 0.6 124
  203.0593 0.8 166
  231.052 0.5 104
//

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