MassBank Record: EQ366402



 Danofloxacin; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ366402
RECORD_TITLE: Danofloxacin; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs MDepartment of Environmental Chemistry, Eawag and Thomaidis N, University of Athens, Schymanski EDepartment of Environmental Chemistry, Eawag and Thomaidis N, University of Athens, Singer HDepartment of Environmental Chemistry, Eawag and Thomaidis N, University of Athens, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3664

CH$NAME: Danofloxacin CH$NAME: 1-cyclopropyl-6-fluoro-7-(5-methyl-2-aza-5-azoniabicyclo[2.2.1]heptan-2-yl)-4-oxoquinoline-3-carboxylate CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C19H20FN3O3 CH$EXACT_MASS: 357.14887 CH$SMILES: CN1CC2CC1CN2C3=C(C=C4C(=C3)N(C=C(C4=O)C(=O)O)C5CC5)F CH$IUPAC: InChI=1S/C19H20FN3O3/c1-21-7-12-4-11(21)8-22(12)17-6-16-13(5-15(17)20)18(24)14(19(25)26)9-23(16)10-2-3-10/h5-6,9-12H,2-4,7-8H2,1H3,(H,25,26) CH$LINK: CAS 112398-08-0 CH$LINK: PUBCHEM 14650736 CH$LINK: INCHIKEY QMLVECGLEOSESV-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 10696636
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$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$MASS_SPECTROMETRY: RESOLUTION 35000 AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.4 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 164.9843 MS$FOCUSED_ION: PRECURSOR_M/Z 358.1561 MS$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$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-0a4i-0009000000-f6f478d75f934bb3bc98 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 68.0494 C4H6N+ 1 68.0495 -0.38 70.0651 C4H8N+ 1 70.0651 -0.51 79.0543 C6H7+ 2 79.0542 0.8 81.0573 C5H7N+ 1 81.0573 -0.01 84.0809 C5H10N+ 1 84.0808 1.24 94.0652 C6H8N+ 1 94.0651 0.68 96.0808 C6H10N+ 1 96.0808 0.56 219.0931 C12H12FN2O+ 1 219.0928 1.38 231.093 C13H12FN2O+ 1 231.0928 0.88 245.1087 C14H14FN2O+ 1 245.1085 0.99 253.1202 C15H15N3O+ 1 253.121 -3.02 257.1086 C15H14FN2O+ 2 257.1085 0.44 271.1242 C16H16FN2O+ 2 271.1241 0.38 283.1244 C17H16FN2O+ 1 283.1241 0.89 285.1401 C17H18FN2O+ 1 285.1398 1.24 294.1601 C18H20N3O+ 2 294.1601 0.14 314.1665 C18H21FN3O+ 1 314.1663 0.65 340.1454 C19H19FN3O2+ 1 340.1456 -0.65 344.1411 C18H19FN3O3+ 1 344.1405 1.75 358.1563 C19H21FN3O3+ 1 358.1561 0.4 360.1594 C18H21FN4O3+ 1 360.1592 0.44 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 68.0494 3447.3 1 70.0651 13574 4 79.0543 3564.8 1 81.0573 3082.8 1 84.0809 5110.8 1 94.0652 11689.6 4 96.0808 153175.5 53 219.0931 15231.1 5 231.093 12993.5 4 245.1087 32227.8 11 253.1202 3415.5 1 257.1086 37574.7 13 271.1242 34727.9 12 283.1244 145541.3 50 285.1401 12082.7 4 294.1601 41438.7 14 314.1665 370017.6 129 340.1454 132398 46 344.1411 10861 3 358.1563 2863122.5 999 360.1594 4607.9 1 //