ACCESSION: MSBNK-UFZ-UF409601
RECORD_TITLE: Enrofloxacin; LC-ESI-ITFT; MS2; CE: 55; 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$LINK: CHEMSPIDER 64326
CH$LINK: COMPTOX DTXSID1045619

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$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal)
AC$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$SPLASH: splash10-03di-0090000000-4993689e3911744859f5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
261.1038 C14H14FN2O2+ 1 261.1034 1.48
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
261.1038 26078.9 999
//