ACCESSION: MSBNK-Athens_Univ-AU102602
RECORD_TITLE: Ciprofloxacin; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1026

CH$NAME: Ciprofloxacin
CH$NAME: 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₇H₁₈FN₃O₃
CH$EXACT_MASS: 331.1332197
CH$SMILES: OC(=O)C1=CN(C2CC2)C2=C(C=C(F)C(=C2)N2CCNCC2)C1=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$LINK: CHEBI 100241
CH$LINK: KEGG D00186
CH$LINK: PUBCHEM CID:2764
CH$LINK: INCHIKEY MYSWGUAQZAJSOK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2662
CH$LINK: COMPTOX DTXSID8022824

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.363 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 362.1505
MS$FOCUSED_ION: PRECURSOR_M/Z 332.1405
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-001i-0019000000-0d24e700002e31f3241e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  149.0589 C7H7N3O+ 4 149.0584 3.5
  215.1286 C14H17NO+ 3 215.1305 -8.47
  231.0558 C15H7N2O+ 3 231.0553 2.14
  245.1086 C14H14FN2O+ 3 245.1085 0.71
  288.1501 C16H19FN3O+ 1 288.1507 -1.99
  289.1556 C15[13]CH19FN3O+ 1 289.1546 3.57
  314.1286 C17H17FN3O2+ 1 314.1299 -4.19
  315.1316 C16[13]CH17FN3O2+ 1 315.1338 -7.17
  332.14 C17H19FN3O3+ 1 332.1405 -1.43
  333.1431 C16[13]CH19FN3O3+ 1 333.1444 -4.03
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  149.0589 916 18
  215.1286 1152 23
  231.0558 332 6
  245.1086 1152 23
  288.1501 4644 94
  289.1556 852 17
  314.1286 5620 114
  315.1316 1132 23
  332.14 49104 999
  333.1431 11612 236
//