ACCESSION: MSBNK-Athens_Univ-AU102603
RECORD_TITLE: Ciprofloxacin; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 4.404 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$FOCUSED_ION: BASE_PEAK 362.151
MS$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$SPLASH: splash10-001i-0039000000-43c2b9e845e8a38031b9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  149.0569 C7H7N3O+ 3 149.0584 -9.87
  203.0614 C11H8FN2O+ 3 203.0615 -0.48
  204.0678 C14H8N2+ 3 204.0682 -2.01
  205.0755 C14H9N2+ 3 205.076 -2.46
  215.1269 C9H17N3O3+ 4 215.1264 2.09
  225.053 C12H7N3O2+ 5 225.0533 -1.22
  231.0557 C15H7N2O+ 3 231.0553 1.81
  231.0905 C16H11N2+ 3 231.0917 -5.13
  232.0594 C14[13]CH7N2O+ 1 232.0592 0.76
  245.1074 C17H13N2+ 3 245.1073 0.3
  246.1102 C16[13]CH13N2+ 1 246.1112 -4.29
  249.0664 C15H9N2O2+ 4 249.0659 2.08
  268.1467 C13H19FN3O2+ 2 268.1456 4
  273.0893 C17H11N3O+ 3 273.0897 -1.3
  286.1322 C16H18N2O3+ 2 286.1312 3.56
  288.1508 C16H19FN3O+ 1 288.1507 0.62
  289.1529 C15[13]CH19FN3O+ 1 289.1546 -5.68
  294.1226 C17H16N3O2+ 2 294.1237 -3.77
  312.1344 C17H18N3O3+ 1 312.1343 0.37
  314.1292 C17H17FN3O2+ 1 314.1299 -2.28
  315.131 C16[13]CH17FN3O2+ 1 315.1338 -9.02
  332.1407 C17H19FN3O3+ 1 332.1405 0.57
  333.1434 C16[13]CH19FN3O3+ 1 333.1444 -3.08
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  149.0569 344 9
  203.0614 492 13
  204.0678 1056 29
  205.0755 384 10
  215.1269 1460 40
  225.053 300 8
  231.0557 6944 194
  231.0905 524 14
  232.0594 736 20
  245.1074 3564 99
  246.1102 576 16
  249.0664 892 25
  268.1467 440 12
  273.0893 400 11
  286.1322 336 9
  288.1508 2620 73
  289.1529 348 9
  294.1226 308 8
  312.1344 1224 34
  314.1292 7200 201
  315.131 1480 41
  332.1407 35644 999
  333.1434 8024 224
//