ACCESSION: MSBNK-BAFG-CSL23111016398
RECORD_TITLE: Ciprofloxacin; 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$NAME: Ciprofloxacin
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₁₇H₁₈FN₃O₃
CH$EXACT_MASS: 331.1332
CH$SMILES: C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCNCC4)F)C(=O)O
CH$IUPAC: InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)
CH$LINK: CAS 85721-33-1
CH$LINK: INCHIKEY MYSWGUAQZAJSOK-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$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 5.497 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 332.1405
MS$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$SPLASH: splash10-03e9-0094000000-776bf13087f2041da433
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  135.0472 0.4 18
  176.0737 0.5 23
  189.0472 1.2 55
  191.0616 0.8 36
  203.0625 2.9 133
  204.0701 2.5 115
  205.0782 2.7 124
  217.0809 0.9 41
  219.0924 0.5 23
  225.1002 0.5 23
  227.1043 0.8 36
  231.0578 18.8 865
  231.0918 2.1 96
  245.1097 8.3 382
  268.1443 1.2 55
  272.0814 0.6 27
  272.1189 0.5 23
  288.1507 1.4 64
  294.1238 2.4 110
  314.1307 21.7 999
  332.1476 0.5 23
//