ACCESSION: MSBNK-Athens_Univ-AU102802
RECORD_TITLE: Difloxacin; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2016.02.21
AUTHORS: Nikiforos Alygizakis, Reza Aalizadeh, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 5.753 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$FOCUSED_ION: BASE_PEAK 183.0795
MS$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: WHOLE RMassBank 1.99.10

PK$SPLASH: splash10-0udi-0001900000-39559042c9c17f22b056
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  199.0748 C8H10FN3O2+ 6 199.0752 -1.55
  299.1018 C17H13F2N2O+ 8 299.099 9.11
  299.1622 C18H20FN2O+ 1 299.1554 22.76
  356.1603 C20H20F2N3O+ 1 356.1569 9.65
  357.1656 C19[13]CH20F2N3O+ 1 357.1608 13.48
  382.1409 C21H18F2N3O2+ 1 382.1362 12.5
  383.1457 C20[13]CH18F2N3O2+ 1 383.1401 14.71
  400.1507 C21H20F2N3O3+ 1 400.1467 9.87
  401.154 C20[13]CH20F2N3O3+ 1 401.1506 8.5
  402.158 C19[13]C2H20F2N3O3+ 1 402.154 9.87
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  199.0748 356 6
  299.1018 740 12
  299.1622 312 5
  356.1603 7472 130
  357.1656 1780 31
  382.1409 4004 70
  383.1457 1204 21
  400.1507 57120 999
  401.154 15616 273
  402.158 1868 32
//