ACCESSION: MSBNK-Eawag-EQ366602
RECORD_TITLE: Difloxacin; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, 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 3666

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$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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 4.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 400.1461
MS$FOCUSED_ION: PRECURSOR_M/Z 400.1467
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$SPLASH: splash10-0pc0-0019500000-7c3ad675ae6a4c089ac6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0652 C3H8N+ 1 58.0651 0.42
  70.0651 C4H8N+ 1 70.0651 0.06
  72.0808 C4H10N+ 1 72.0808 0.2
  84.0808 C5H10N+ 1 84.0808 0.41
  85.0885 C5H11N+ 1 85.0886 -1.54
  258.0723 C15H10F2NO+ 2 258.0725 -0.88
  273.083 C15H11F2N2O+ 2 273.0834 -1.6
  281.0888 C17H11F2N2+ 1 281.0885 1.17
  285.0835 C16H11F2N2O+ 2 285.0834 0.4
  293.1083 C15H15F2N2O2+ 3 293.1096 -4.44
  299.0993 C17H13F2N2O+ 2 299.099 0.82
  306.1399 C19H17FN3+ 3 306.1401 -0.5
  308.1198 C18H15FN3O+ 3 308.1194 1.34
  311.0984 C18H13F2N2O+ 2 311.099 -2.17
  313.1149 C18H15F2N2O+ 2 313.1147 0.78
  325.1152 C19H15F2N2O+ 1 325.1147 1.58
  327.1178 C18H15F2N3O+ 3 327.1178 0.12
  336.1509 C20H19FN3O+ 2 336.1507 0.81
  339.1185 C19H15F2N3O+ 2 339.1178 2.15
  354.1414 C20H18F2N3O+ 1 354.1412 0.41
  356.1571 C20H20F2N3O+ 1 356.1569 0.43
  362.1298 C21H17FN3O2+ 2 362.1299 -0.42
  380.1408 C21H19FN3O3+ 1 380.1405 0.8
  382.1364 C21H18F2N3O2+ 1 382.1362 0.55
  400.1469 C21H20F2N3O3+ 1 400.1467 0.36
  401.1501 C19H20FN5O4+ 1 401.1494 1.89
  402.1501 C20H20F2N4O3+ 1 402.1498 0.85
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  58.0652 1965724.8 24
  70.0651 506941.8 6
  72.0808 487671 6
  84.0808 406404.5 5
  85.0885 95521.5 1
  258.0723 185099.9 2
  273.083 177310.4 2
  281.0888 133137.1 1
  285.0835 1795287.4 22
  293.1083 102739.1 1
  299.0993 22752268 287
  306.1399 143988.6 1
  308.1198 247495.1 3
  311.0984 257350.8 3
  313.1149 329907.3 4
  325.1152 93879.1 1
  327.1178 98045 1
  336.1509 1071136.5 13
  339.1185 123713.7 1
  354.1414 3199647.5 40
  356.1571 79071984 999
  362.1298 231605.4 2
  380.1408 88939.1 1
  382.1364 45252856 571
  400.1469 77492120 979
  401.1501 144229.2 1
  402.1501 115347.9 1
//