ACCESSION: MSBNK-UFZ-WANA000211C9CFPH
RECORD_TITLE: Ciprofloxacin; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+
DATE: 2023.08.12
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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$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 5.188 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 1285445.5
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$SPLASH: splash10-000j-0092000000-458d855589c118746809
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0653 C4H8N+ 1 70.0651 1.87
  203.0625 C11H8FN2O+ 1 203.0615 4.78
  204.0699 C11H9FN2O+ 1 204.0693 2.9
  205.0779 C11H10FN2O+ 1 205.0772 3.42
  217.0778 C12H10FN2O+ 1 217.0772 2.73
  218.0852 C12H11FN2O+ 1 218.085 0.97
  219.0931 C12H12FN2O+ 1 219.0928 1.33
  227.1062 C13H13N3O+ 3 227.1053 3.74
  231.0936 C13H12FN2O+ 1 231.0928 3.33
  232.0876 C17H12O+ 3 232.0883 -2.72
  240.1126 C14H14N3O+ 1 240.1131 -2.08
  245.1092 C14H14FN2O+ 1 245.1085 3.12
  268.1452 C13H19FN3O2+ 2 268.1456 -1.44
  286.1362 C16H17FN3O+ 1 286.135 4.14
  288.1515 C16H19FN3O+ 1 288.1507 2.96
  314.1307 C17H17FN3O2+ 1 314.1299 2.33
  332.1412 C17H19FN3O3+ 1 332.1405 2.2
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  70.0653 4316.4 22
  203.0625 5062.4 26
  204.0699 9180.6 47
  205.0779 9318.4 48
  217.0778 1549.5 8
  218.0852 1759.4 9
  219.0931 2949.3 15
  227.1062 1453 7
  231.0936 17966.5 93
  232.0876 1563.7 8
  240.1126 1923.8 10
  245.1092 139201.8 723
  268.1452 24088.5 125
  286.1362 8008.8 41
  288.1515 192161.3 999
  314.1307 46285.5 240
  332.1412 56306.5 292
//