ACCESSION: MSBNK-Athens_Univ-AU102801
RECORD_TITLE: Difloxacin; LC-ESI-QTOF; MS2; CE: Ramp 23.6-35.4 eV; R=35000; [M+H]+
DATE: 2015.06.23
AUTHORS: Nikiforos Alygizakis, Anna Bletsou, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1028

CH$NAME: Difloxacin
CH$NAME: 6-fluoro-1-(4-fluorophenyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CH$NAME: 6-fluoro-1-(4-fluorophenyl)-7-(4-methylpiperazin-4-ium-1-yl)-4-oxoquinoline-3-carboxylate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₁H₁₉F₂N₃O₃
CH$EXACT_MASS: 399.1394479
CH$SMILES: CN1CCN(CC1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4=CC=C(C=C4)F)F
CH$IUPAC: InChI=1S/C21H19F2N3O3/c1-24-6-8-25(9-7-24)19-11-18-15(10-17(19)23)20(27)16(21(28)29)12-26(18)14-4-2-13(22)3-5-14/h2-5,10-12H,6-9H2,1H3,(H,28,29)
CH$LINK: CAS 98106-17-3
CH$LINK: CHEBI 4537
CH$LINK: CHEMSPIDER 50725
CH$LINK: COMPTOX DTXSID5048348
CH$LINK: INCHIKEY NOCJXYPHIIZEHN-UHFFFAOYSA-N
CH$LINK: KEGG C11234
CH$LINK: PUBCHEM CID:56206

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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 23.6-35.4 eV
AC$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 5.1 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 360.1763
MS$FOCUSED_ION: PRECURSOR_M/Z 400.1467
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.8.1

PK$SPLASH: splash10-0udi-0013900000-2f0533cdd6722829bba3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0651 C3H8N+ 1 58.0651 -0.96
  285.0853 C16H11F2N2O+ 11 285.0834 6.78
  299.1011 C17H13F2N2O+ 11 299.099 6.8
  300.1045 C20H13FN2+ 13 300.1057 -3.99
  306.1414 C21H19FO+ 9 306.1414 -0.21
  311.0994 C18H13F2N2O+ 10 311.099 1.23
  334.1364 C17H18F2N3O2+ 10 334.1362 0.84
  354.1092 C21H16F2O3+ 3 354.1062 8.44
  354.1434 C20H18F2N3O+ 4 354.1412 6.17
  355.1454 C20H20FN2O3+ 4 355.1452 0.43
  356.1597 C20H20F2N3O+ 2 356.1569 7.79
  357.1628 C18H20FN5O2+ 3 357.1596 9
  358.1633 C21H20N5O+ 3 358.1662 -8.23
  380.1434 C21H19FN3O3+ 1 380.1405 7.67
  382.1391 C21H18F2N3O2+ 1 382.1362 7.72
  383.141 C21H19F2N3O2+ 1 383.144 -7.87
  400.1496 C21H20F2N3O3+ 1 400.1467 7.24
  401.153 C19H20FN5O4+ 2 401.1494 9.09
  402.156 C20H20F2N4O3+ 1 402.1498 15.42
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  58.0651 1796 11
  285.0853 2232 14
  299.1011 31572 201
  300.1045 6604 42
  306.1414 2448 15
  311.0994 932 5
  334.1364 1580 10
  354.1092 1484 9
  354.1434 1596 10
  355.1454 836 5
  356.1597 42076 268
  357.1628 9080 57
  358.1633 992 6
  380.1434 1456 9
  382.1391 12424 79
  383.141 3588 22
  400.1496 156584 999
  401.153 50672 323
  402.156 4760 30
//