MassBank Record: EA027601



 Ciprofloxacin; LC-ESI-ITFT; MS2; CE: 35%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA027601
RECORD_TITLE: Ciprofloxacin; LC-ESI-ITFT; MS2; CE: 35%; R=7500; [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: C17H18F1N3O3 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
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 7500 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: splash10-03dr-0069000000-a523751ea781088af897 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 231.0556 C12H8FN2O2+ 2 231.0564 -3.51 231.093 C13H12FN2O+ 1 231.0928 0.66 240.1131 C14H14N3O+ 1 240.1131 -0.24 245.1087 C14H14FN2O+ 1 245.1085 0.99 268.1447 C16H18N3O+ 2 268.1444 1.12 286.1364 C16H17FN3O+ 1 286.135 4.87 288.151 C16H19FN3O+ 1 288.1507 1.16 314.13 C17H17FN3O2+ 1 314.1299 0.25 332.1409 C17H19FN3O3+ 1 332.1405 1.28 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 231.0556 89852.1 2 231.093 166346.5 5 240.1131 70203.8 2 245.1087 1048493.1 34 268.1447 1149534.8 38 286.1364 166050.9 5 288.151 21531343.9 712 314.13 30204846.9 999 332.1409 2172056.2 71 //