ACCESSION: MSBNK-Athens_Univ-AU103004
RECORD_TITLE: Flumequine; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2015.09.22
AUTHORS: Nikiforos Alygizakis, Anna Bletsou, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1030

CH$NAME: Flumequine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₁₂FNO₃
CH$EXACT_MASS: 261.0801215
CH$SMILES: CC1CCc2cc(cc3c2n1cc(c3=O)C(=O)O)F
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 7.3 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$FOCUSED_ION: BASE_PEAK 262.0871
MS$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$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.2

PK$SPLASH: splash10-0uk9-0190000000-0bac3ec6458648a725c0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  126.0332 C9H4N+ 3 126.0338 -5.36
  144.0426 C9H6NO+ 3 144.0444 -12.52
  146.0395 C9H5FN+ 3 146.0401 -3.88
  148.0553 C9H7FN+ 3 148.0557 -3.04
  154.0392 C11H6O+ 2 154.0413 -13.69
  174.0343 C13H4N+ 3 174.0338 2.86
  175.0384 C9[13]CH5FNO+ 1 175.0389 -2.5
  176.0869 C11H11FN+ 3 176.087 -0.48
  192.0455 C10H7FNO2+ 2 192.0455 -0.3
  200.0876 C13H11FN+ 3 200.087 3.12
  202.0296 C11H5FNO2+ 2 202.0299 -1.22
  203.0331 C13[13]CH4NO+ 1 203.0326 2.31
  216.0469 C12H7FNO2+ 1 216.0455 6.39
  216.0817 C13H11FNO+ 2 216.0819 -0.92
  220.04 C11H7FNO3+ 2 220.0404 -1.81
  221.0439 C10[13]CH7FNO3+ 1 221.0444 -1.91
  238.0508 C14H8NO3+ 1 238.0499 3.81
  239.0538 C13[13]CH8NO3+ 1 239.0538 0.27
  244.0765 C14H11FNO2+ 1 244.0768 -1.39
  245.0798 C13[13]CH11FNO2+ 1 245.0807 -3.93
  262.0875 C14H13FNO3+ 1 262.0874 0.38
  263.0909 C13[13]CH13FNO3+ 1 263.0913 -1.7
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  126.0332 1348 14
  144.0426 476 5
  146.0395 4136 43
  148.0553 740 7
  154.0392 2092 22
  174.0343 21072 222
  175.0384 1920 20
  176.0869 1104 11
  192.0455 652 6
  200.0876 688 7
  202.0296 94544 999
  203.0331 7400 78
  216.0469 520 5
  216.0817 576 6
  220.04 73080 772
  221.0439 5644 59
  238.0508 37384 395
  239.0538 2520 26
  244.0765 21884 231
  245.0798 2744 28
  262.0875 29468 311
  263.0909 2880 30
//