MassBank Record: UF409603



 Enrofloxacin; LC-ESI-ITFT; MS2; CE: 35; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF409603
RECORD_TITLE: Enrofloxacin; LC-ESI-ITFT; MS2; CE: 35; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4096

CH$NAME: Enrofloxacin CH$NAME: 1-Cyclopropyl-7-(4-ethylpiperazin-4-ium-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylate CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C19H22FN3O3 CH$EXACT_MASS: 359.1645 CH$SMILES: CCN1CCN(CC1)C1=C(F)C=C2C(=O)C(=CN(C3CC3)C2=C1)C(O)=O CH$IUPAC: InChI=1S/C19H22FN3O3/c1-2-21-5-7-22(8-6-21)17-10-16-13(9-15(17)20)18(24)14(19(25)26)11-23(16)12-3-4-12/h9-12H,2-8H2,1H3,(H,25,26) CH$LINK: CAS 93106-60-6 CH$LINK: CHEBI 35720 CH$LINK: KEGG D02473 CH$LINK: PUBCHEM CID:71188 CH$LINK: INCHIKEY SPFYMRJSYKOXGV-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 64326
AC$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$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 16.540 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 163.1329 MS$FOCUSED_ION: PRECURSOR_M/Z 360.1718 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.2.1
PK$SPLASH: splash10-014i-0009000000-bb587a05511f39f01449 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 261.1047 C14H14FN2O2+ 1 261.1034 4.87 316.1825 C18H23FN3O+ 1 316.182 1.59 318.1616 C17H21FN3O2+ 2 318.1612 1.22 344.1413 C18H19FN3O3+ 1 344.1405 2.27 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 261.1047 1942.6 16 316.1825 17987.8 151 318.1616 118508 999 344.1413 5642.5 47 //