ACCESSION: MSBNK-Athens_Univ-AU103002
RECORD_TITLE: Flumequine; LC-ESI-QTOF; MS2; CE: 20 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 1030

CH$NAME: Flumequine
CH$NAME: 7-fluoro-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₁₂FNO₃
CH$EXACT_MASS: 261.0801215
CH$SMILES: CC1CCC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2
CH$IUPAC: InChI=1S/C14H12FNO3/c1-7-2-3-8-4-9(15)5-10-12(8)16(7)6-11(13(10)17)14(18)19/h4-7H,2-3H2,1H3,(H,18,19)
CH$LINK: CAS 42835-25-6
CH$LINK: CHEBI 85269
CH$LINK: PUBCHEM CID:3374
CH$LINK: INCHIKEY DPSPPJIUMHPXMA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3257
CH$LINK: COMPTOX DTXSID5045623

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 7.382 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$FOCUSED_ION: BASE_PEAK 262.087
MS$FOCUSED_ION: PRECURSOR_M/Z 262.0874
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$SPLASH: splash10-03dl-0090000000-53c86c59fe6845d020f8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  202.0286 C14H4NO+ 2 202.0287 -0.47
  220.0386 C14H6NO2+ 2 220.0393 -3.11
  244.0763 C14H11FNO2+ 1 244.0768 -2.38
  245.0794 C13[13]CH11FNO2+ 1 245.0807 -5.6
  246.0817 C12[13]C2H11FNO2+ 1 246.0841 -9.65
  262.087 C14H13FNO3+ 1 262.0874 -1.41
  263.0901 C13[13]CH13FNO3+ 1 263.0913 -4.6
  264.0925 C12[13]C2H13FNO3+ 1 264.0947 -8.18
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  202.0286 19304 9
  220.0386 16292 7
  244.0763 1383752 659
  245.0794 163240 77
  246.0817 14428 6
  262.087 2094912 999
  263.0901 264172 125
  264.0925 25048 11
//