ACCESSION: MSBNK-BAFG-CSL23111016401
RECORD_TITLE: Ciprofloxacin; 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$NAME: Ciprofloxacin
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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 5.497 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$SPLASH: splash10-01qj-0910000000-2434ba348b7a3c02da8b
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  101.0389 0.8 285
  107.0289 1 356
  115.0576 0.4 142
  116.0497 0.8 285
  128.0496 1.3 463
  129.058 0.5 178
  132.0243 0.9 321
  133.0326 1.4 499
  134.0399 1.6 570
  135.0473 0.8 285
  140.0377 0.5 178
  146.0402 0.5 178
  146.053 0.4 142
  147.0498 0.6 214
  148.0553 2.8 999
  154.0651 0.7 249
  155.0595 0.6 214
  158.0414 0.7 249
  160.0199 0.6 214
  160.0432 1.4 499
  161.0274 1.1 392
  162.0356 0.8 285
  172.0562 0.6 214
  174.038 0.6 214
  174.0582 1.1 392
  175.0671 0.5 178
  187.0303 1.6 570
  188.0176 0.4 142
  188.0384 2.3 820
  203.0603 1.1 392
  215.0259 0.9 321
  231.0576 2 713
//