ACCESSION: MSBNK-Eawag-EQ368901
RECORD_TITLE: Marbofloxacin; LC-ESI-QFT; MS2; CE: 15; 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 3689

CH$NAME: Marbofloxacin
CH$NAME: 9-Fluoro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-2,3-dihydro-7H-[1,3,4]oxadiazino[6,5,4-ij]quinoline-6-carboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₇H₁₉FN₄O₄
CH$EXACT_MASS: 362.13903
CH$SMILES: CN1CCN(CC1)C2=C(C=C3C4=C2OCN(N4C=C(C3=O)C(=O)O)C)F
CH$IUPAC: InChI=1S/C17H19FN4O4/c1-19-3-5-21(6-4-19)14-12(18)7-10-13-16(14)26-9-20(2)22(13)8-11(15(10)23)17(24)25/h7-8H,3-6,9H2,1-2H3,(H,24,25)
CH$LINK: CAS 115550-35-1
CH$LINK: PUBCHEM CID:60651
CH$LINK: INCHIKEY BPFYOAJNDMUVBL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 54663
CH$LINK: COMPTOX DTXSID4046600

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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$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 3.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 363.1454
MS$FOCUSED_ION: PRECURSOR_M/Z 363.1463
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$SPLASH: splash10-03di-0009000000-3cc733f0d48f0efab4a0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0652 C4H8N+ 1 70.0651 0.49
  72.0807 C4H10N+ 1 72.0808 -1.19
  276.1142 C14H15FN3O2+ 2 276.1143 -0.22
  277.062 C13H10FN2O4+ 2 277.0619 0.46
  320.1041 C15H15FN3O4+ 1 320.1041 -0.16
  345.1355 C17H18FN4O3+ 1 345.1357 -0.77
  363.146 C17H20FN4O4+ 1 363.1463 -0.91
  364.1486 C15H20N6O5+ 1 364.149 -1.07
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  70.0652 274137.1 1
  72.0807 6476896.5 38
  276.1142 3854760 22
  277.062 191319.4 1
  320.1041 21994230 130
  345.1355 1003131.2 5
  363.146 168911296 999
  364.1486 219923.8 1
//