ACCESSION: MSBNK-BAFG-CSL2311109097
RECORD_TITLE: Norfloxacin; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-01q1-0900000000-1d86fd05c8c344956a47
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  75.0292 0.6 108
  89.0417 0.6 108
  101.04 1.3 236
  107.0306 1.5 272
  108.0361 0.8 145
  109.0439 0.6 108
  114.0328 0.8 145
  115.0564 0.8 145
  116.0485 1.5 272
  120.0411 0.4 72
  121.0381 1 181
  122.0382 0.8 145
  128.0481 2 363
  129.0573 0.9 163
  130.0607 0.5 90
  132.025 1.9 345
  133.0357 2.7 490
  134.0416 2.5 454
  135.0483 1.9 345
  136.0552 0.9 163
  140.0489 1 181
  142.0634 0.8 145
  143.0611 0.5 90
  146.0411 1.3 236
  147.0501 1.1 199
  148.0561 5.5 999
  154.0448 0.5 90
  155.0606 2.3 417
  156.0707 0.6 108
  158.04 0.7 127
  160.0212 0.7 127
  160.0461 3.2 581
  161.0275 1.2 217
  161.0553 4.2 762
  162.0352 1.5 272
  162.0651 0.7 127
  163.0428 0.6 108
  163.0681 0.7 127
  167.021 0.4 72
  169.0659 0.8 145
  173.0513 1.8 326
  174.0579 1.7 308
  175.034 0.4 72
  175.066 1.9 345
  176.0746 1.5 272
  183.0839 0.5 90
  186.0604 0.6 108
  187.0294 2.1 381
  187.0643 1.1 199
  188.0161 0.6 108
  188.0362 3.9 708
  189.0801 3.6 653
  203.0621 2 363
  215.0261 0.5 90
  217.0423 0.5 90
  231.0537 1.3 236
//