ACCESSION: MSBNK-Eawag-EA027609
RECORD_TITLE: Ciprofloxacin; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 276

CH$NAME: Ciprofloxacin
CH$NAME: 1-cyclopropyl-6-fluoro-4-keto-7-piperazin-4-ium-1-yl-quinoline-3-carboxylate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₇H₁₈FN₃O₃
CH$EXACT_MASS: 331.1332
CH$SMILES: C(C1)C1N(C=C(C-2=O)C(=O)O)-c(cc(c3F)N(CCN4)CC4)c2c3
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$LINK: KEGG C05349
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 332.1415
MS$FOCUSED_ION: PRECURSOR_M/Z 332.1405
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.3.1

PK$SPLASH: splash10-01qi-0049000000-0c3e1fd26ebdc13a760e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  203.062 C11H8FN2O+ 1 203.0615 2.23
  204.069 C11H9FN2O+ 2 204.0693 -1.48
  205.0774 C11H10FN2O+ 1 205.0772 1.18
  219.0924 C12H12FN2O+ 2 219.0928 -1.77
  231.0564 C12H8FN2O2+ 2 231.0564 -0.18
  231.093 C13H12FN2O+ 1 231.0928 0.57
  240.1136 C14H14N3O+ 3 240.1131 2.09
  245.1086 C14H14FN2O+ 1 245.1085 0.62
  268.1445 C16H18N3O+ 2 268.1444 0.15
  271.0879 C15H12FN2O2+ 1 271.0877 0.8
  271.123 C16H16FN2O+ 1 271.1241 -4.23
  286.1353 C16H17FN3O+ 1 286.135 1.09
  288.1509 C16H19FN3O+ 1 288.1507 0.95
  289.0981 C15H14FN2O3+ 1 289.0983 -0.82
  314.1302 C17H17FN3O2+ 1 314.1299 0.98
  332.1406 C17H19FN3O3+ 1 332.1405 0.31
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  203.062 10294 1
  204.069 14182.9 2
  205.0774 12975.3 2
  219.0924 9948.3 1
  231.0564 25760.1 4
  231.093 48672.8 8
  240.1136 6321 1
  245.1086 568459.8 94
  268.1445 165473.7 27
  271.0879 6583.9 1
  271.123 8153.8 1
  286.1353 51149.6 8
  288.1509 3926359.3 650
  289.0981 12012.4 1
  314.1302 4846253 802
  332.1406 6033045.9 999
//