ACCESSION: MSBNK-UFZ-WANA000213D9F1PH
RECORD_TITLE: Ciprofloxacin; LC-ESI-ITFT; MS2; CE: 50%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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$SPLASH: splash10-0002-0091000000-a8fcc04494973db692d1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0652 C3H8N+ 1 58.0651 0.71
  70.0653 C4H8N+ 1 70.0651 1.98
  163.0674 C9H8FN2+ 1 163.0666 4.99
  184.0641 C8H9FN2O2+ 1 184.0643 -0.69
  189.0463 C10H6FN2O+ 1 189.0459 2.07
  191.0624 C10H8FN2O+ 1 191.0615 4.55
  203.0623 C11H8FN2O+ 1 203.0615 3.65
  203.075 C12H10FNO+ 1 203.0741 4.47
  203.0985 C12H12FN2+ 1 203.0979 3.01
  204.0701 C11H9FN2O+ 1 204.0693 3.72
  205.0779 C11H10FN2O+ 1 205.0772 3.79
  217.0781 C12H10FN2O+ 1 217.0772 4.2
  218.0857 C12H11FN2O+ 1 218.085 3.35
  219.0934 C12H12FN2O+ 1 219.0928 2.65
  227.1051 C13H13N3O+ 1 227.1053 -0.89
  231.0571 C12H8FN2O2+ 1 231.0564 3.1
  231.0936 C13H12FN2O+ 1 231.0928 3.59
  232.0894 C17H12O+ 2 232.0883 4.77
  240.1141 C14H14N3O+ 3 240.1131 4.08
  245.1094 C14H14FN2O+ 1 245.1085 3.62
  268.1453 C13H19FN3O2+ 2 268.1456 -0.99
  286.1363 C16H17FN3O+ 1 286.135 4.57
  288.1516 C16H19FN3O+ 1 288.1507 3.38
  294.1243 C14H17FN3O3+ 2 294.1248 -1.79
  314.1308 C17H17FN3O2+ 1 314.1299 2.62
  332.1414 C17H19FN3O3+ 1 332.1405 2.75
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  58.0652 1725.8 11
  70.0653 9667.6 61
  163.0674 2233.5 14
  184.0641 1113.7 7
  189.0463 1805 11
  191.0624 7891.1 50
  203.0623 16669 106
  203.075 2046.2 13
  203.0985 1373.5 8
  204.0701 26974.9 172
  205.0779 22603.4 144
  217.0781 4948.5 31
  218.0857 3463.1 22
  219.0934 3395.9 21
  227.1051 3492.5 22
  231.0571 12404.4 79
  231.0936 24572.1 157
  232.0894 1585.6 10
  240.1141 3426.7 21
  245.1094 156132 999
  268.1453 17949 114
  286.1363 5718.4 36
  288.1516 50315.4 321
  294.1243 1431.9 9
  314.1308 35199.6 225
  332.1414 23883.3 152
//