MassBank Record: AU102901

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Enrofloxacin; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU102901
RECORD_TITLE: Enrofloxacin; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1029

CH$NAME: Enrofloxacin CH$NAME: 1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C19H22FN3O3 CH$EXACT_MASS: 359.1645198 CH$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$INSTRUMENT: Bruker maXis Impact AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min AC$CHROMATOGRAPHY: RETENTION_TIME 4.530 min AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 238.0993 MS$FOCUSED_ION: PRECURSOR_M/Z 360.1718 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1 MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-03di-0009000000-c93d4b35c031530c5ba5 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 316.1819 C18H23FN3O+ 1 316.182 -0.25 318.1616 C17H21FN3O2+ 2 318.1612 1.1 360.172 C19H23FN3O3+ 1 360.1718 0.53 361.175 C18[13]CH23FN3O3+ 1 361.1757 -2.02 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 316.1819 10340 12 318.1616 5440 6 360.172 859628 999 361.175 160340 186 //