ACCESSION: MSBNK-UFZ-WANA0002155BE0PH
RECORD_TITLE: Ciprofloxacin; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-0f7k-0090000000-306c61b5ba77c03b81c5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0652 C3H8N+ 1 58.0651 1.03
  70.0653 C4H8N+ 1 70.0651 2.63
  163.0672 C9H8FN2+ 1 163.0666 3.59
  184.064 C8H9FN2O2+ 2 184.0643 -1.61
  189.0468 C10H6FN2O+ 1 189.0459 4.82
  191.0622 C10H8FN2O+ 1 191.0615 3.67
  203.0623 C11H8FN2O+ 1 203.0615 3.73
  203.0743 C12H10FNO+ 1 203.0741 1.01
  203.0988 C12H12FN2+ 1 203.0979 4.29
  204.07 C11H9FN2O+ 1 204.0693 3.43
  205.0779 C11H10FN2O+ 1 205.0772 3.57
  217.078 C12H10FN2O+ 1 217.0772 3.71
  218.086 C12H11FN2O+ 1 218.085 4.4
  219.0939 C12H12FN2O+ 1 219.0928 4.81
  231.0572 C12H8FN2O2+ 1 231.0564 3.37
  231.0936 C13H12FN2O+ 1 231.0928 3.53
  232.0889 C17H12O+ 3 232.0883 2.74
  245.1093 C14H14FN2O+ 1 245.1085 3.43
  286.1344 C16H17FN3O+ 1 286.135 -2.04
  288.1513 C16H19FN3O+ 1 288.1507 2.22
  294.1258 C14H17FN3O3+ 1 294.1248 3.29
  314.1306 C17H17FN3O2+ 1 314.1299 2.04
  332.1414 C17H19FN3O3+ 1 332.1405 2.66
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  58.0652 1700.5 21
  70.0653 6257.1 77
  163.0672 2707 33
  184.064 2457.9 30
  189.0468 6680.9 83
  191.0622 10130.6 125
  203.0623 25526 317
  203.0743 1711.4 21
  203.0988 1439.1 17
  204.07 30041.3 373
  205.0779 23045.8 286
  217.078 7289 90
  218.086 2498.2 31
  219.0939 2776 34
  231.0572 41571.3 516
  231.0936 19340.8 240
  232.0889 1308.8 16
  245.1093 80332.8 999
  286.1344 1400.1 17
  288.1513 6987 86
  294.1258 2031.2 25
  314.1306 15858.4 197
  332.1414 9541.7 118
//