ACCESSION: MSBNK-Athens_Univ-AU102903
RECORD_TITLE: Enrofloxacin; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 4.555 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$FOCUSED_ION: BASE_PEAK 238.0994
MS$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$SPLASH: splash10-03xr-0039000000-404c9616b722843c7906
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  203.0608 C14H7N2+ 3 203.0604 1.99
  204.0684 C14H8N2+ 3 204.0682 0.75
  205.0755 C13[13]CH8N2+ 1 205.0721 16.39
  217.0751 C15H9N2+ 3 217.076 -4.12
  221.0708 C14H9N2O+ 3 221.0709 -0.44
  229.0778 C13H10FN2O+ 3 229.0772 2.68
  231.0926 C13H12FN2O+ 3 231.0928 -1.05
  233.0717 C12H10FN2O2+ 3 233.0721 -1.6
  245.1085 C17H13N2+ 3 245.1073 4.72
  246.1116 C16[13]CH13N2+ 1 246.1112 1.61
  247.0864 C16H11N2O+ 3 247.0866 -0.92
  257.1087 C15H14FN2O+ 3 257.1085 0.97
  258.0659 C16H8N3O+ 5 258.0662 -1.14
  261.1031 C17H13N2O+ 3 261.1022 3.17
  262.106 C16[13]CH13N2O+ 1 262.1061 -0.52
  273.138 C19H17N2+ 3 273.1386 -2.33
  285.1263 C19H15N3+ 4 285.126 0.71
  286.098 C18H12N3O+ 3 286.0975 1.93
  287.1019 C17[13]CH12N3O+ 1 287.1014 1.88
  288.1504 C16H19FN3O+ 4 288.1507 -1.1
  296.1756 C18H22N3O+ 3 296.1757 -0.31
  301.1221 C16H16FN3O2+ 3 301.1221 -0.03
  314.1304 C17H17FN3O2+ 2 314.1299 1.53
  314.166 C18H21FN3O+ 2 314.1663 -0.88
  315.1697 C17[13]CH21FN3O+ 1 315.1702 -1.71
  316.1823 C18H23FN3O+ 1 316.182 1.15
  317.1851 C17[13]CH23FN3O+ 1 317.1859 -2.48
  318.1613 C17H21FN3O2+ 2 318.1612 0.23
  319.1645 C16[13]CH21FN3O2+ 1 319.1651 -2.04
  342.1615 C19H21FN3O2+ 1 342.1612 0.67
  343.164 C18[13]CH21FN3O2+ 1 343.1651 -3.4
  344.1393 C18H19FN3O3+ 1 344.1405 -3.46
  344.1671 C17[13]C2H21FN3O2+ 1 344.1685 -4.12
  360.1723 C19H23FN3O3+ 1 360.1718 1.39
  361.1755 C18[13]CH23FN3O3+ 1 361.1757 -0.53
  362.1758 C17[13]C2H23FN3O3+ 1 362.1791 -8.87
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  203.0608 9336 23
  204.0684 16284 41
  205.0755 4192 10
  217.0751 2764 7
  221.0708 2732 6
  229.0778 2148 5
  231.0926 13288 33
  233.0717 2944 7
  245.1085 161376 410
  246.1116 23376 59
  247.0864 3700 9
  257.1087 4832 12
  258.0659 2020 5
  261.1031 108184 275
  262.106 9772 24
  273.138 2120 5
  285.1263 3488 8
  286.098 13176 33
  287.1019 2296 5
  288.1504 7156 18
  296.1756 2132 5
  301.1221 3228 8
  314.1304 2680 6
  314.166 17676 44
  315.1697 4280 10
  316.1823 231956 590
  317.1851 42460 108
  318.1613 88824 226
  319.1645 11556 29
  342.1615 102348 260
  343.164 20272 51
  344.1393 5476 13
  344.1671 2416 6
  360.1723 392448 999
  361.1755 74648 190
  362.1758 9240 23
//