ACCESSION: MSBNK-UFZ-WANA000225AF82PH
RECORD_TITLE: Ciprofloxacin; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+
DATE: 2023.08.13
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

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$EXACT_MASS: 331.133219656
CH$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 86393-32-0
CH$LINK: CHEBI 100241
CH$LINK: KEGG C05349
CH$LINK: PUBCHEM CID:2764
CH$LINK: INCHIKEY MYSWGUAQZAJSOK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2662
CH$LINK: COMPTOX DTXSID8022824

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-345
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.236 min

MS$FOCUSED_ION: BASE_PEAK 218.0851
MS$FOCUSED_ION: PRECURSOR_M/Z 332.1405
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1388999.62
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2

PK$SPLASH: splash10-0f8i-0690000000-6894ad5c423ed8f8bb7a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0653 C4H8N+ 1 70.0651 2.73
  135.0483 C8H6FN+ 1 135.0479 2.83
  136.0563 C8H7FN+ 1 136.0557 4.38
  148.0561 C9H7FN+ 1 148.0557 2.73
  154.0657 C8H9FNO+ 2 154.0663 -3.61
  155.0611 C7H8FN2O+ 2 155.0615 -2.79
  156.0684 C10H8N2+ 1 156.0682 1.32
  161.0515 C9H6FN2+ 1 161.051 3.39
  162.0352 C9H5FNO+ 1 162.035 1.71
  164.0508 C9H7FNO+ 1 164.0506 0.96
  174.0715 C11H9FN+ 1 174.0714 0.97
  175.0673 C10H8FN2+ 1 175.0666 3.94
  176.075 C10H9FN2+ 1 176.0744 3.32
  177.0592 C10H8FNO+ 1 177.0584 4.02
  185.0705 C11H9N2O+ 1 185.0709 -2.34
  187.0674 C11H8FN2+ 1 187.0666 4.29
  188.0514 C11H7FNO+ 1 188.0506 3.98
  189.0464 C10H6FN2O+ 1 189.0459 3.01
  189.0824 C11H10FN2+ 1 189.0823 0.87
  191.0623 C10H8FN2O+ 1 191.0615 4.03
  201.0825 C12H10FN2+ 1 201.0823 1.11
  202.0671 C12H9FNO+ 1 202.0663 4.09
  202.0897 C12H11FN2+ 1 202.0901 -1.76
  203.0621 C11H8FN2O+ 1 203.0615 2.96
  203.0739 C12H10FNO+ 2 203.0741 -0.81
  204.0697 C11H9FN2O+ 1 204.0693 1.76
  205.0777 C11H10FN2O+ 1 205.0772 2.8
  215.0621 C12H8FN2O+ 1 215.0615 2.52
  217.0782 C12H10FN2O+ 1 217.0772 4.97
  229.0781 C13H10FN2O+ 1 229.0772 3.92
  231.0571 C12H8FN2O2+ 1 231.0564 2.68
  245.1087 C14H14FN2O+ 1 245.1085 0.81
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  70.0653 2001.4 42
  135.0483 4761.3 100
  136.0563 5293 112
  148.0561 7130.7 150
  154.0657 3580.9 75
  155.0611 2028.9 42
  156.0684 2167.2 45
  161.0515 1482.4 31
  162.0352 3618.3 76
  164.0508 1143 24
  174.0715 3493.7 73
  175.0673 6126 129
  176.075 7926.7 167
  177.0592 1158.2 24
  185.0705 1922.9 40
  187.0674 2573.3 54
  188.0514 2004 42
  189.0464 19149.6 405
  189.0824 2136.9 45
  191.0623 4690.8 99
  201.0825 1594.6 33
  202.0671 2603.6 55
  202.0897 1170.1 24
  203.0621 28830.4 610
  203.0739 1721.9 36
  204.0697 3569.2 75
  205.0777 11001.8 232
  215.0621 2201.1 46
  217.0782 2439.6 51
  229.0781 2404.2 50
  231.0571 47197.3 999
  245.1087 1595.5 33
//