ACCESSION: MSBNK-CASMI_2016-SM853301
RECORD_TITLE: Flumequine; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8533

CH$NAME: Flumequine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₁₂FNO₃
CH$EXACT_MASS: 261.08012
CH$SMILES: CC1CCc2cc(F)cc3C(=O)C(=CN1c23)C(O)=O
CH$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$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.427 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 453.1505
MS$FOCUSED_ION: PRECURSOR_M/Z 262.0874
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 2.3.1

PK$SPLASH: splash10-03di-0090000000-9604f2662310bea2bfe7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  174.0352 C10H5FNO+ 1 174.035 1.52
  176.0872 C11H11FN+ 1 176.087 0.98
  202.0297 C11H5FNO2+ 2 202.0299 -0.85
  216.0823 C13H11FNO+ 1 216.0819 1.67
  220.0404 C11H7FNO3+ 2 220.0404 -0.2
  234.0561 C12H9FNO3+ 1 234.0561 0.13
  238.0509 C14H8NO3+ 1 238.0499 4.17
  244.0768 C14H11FNO2+ 1 244.0768 -0.05
  252.0665 C12H11FNO4+ 1 252.0667 -0.83
  262.0874 C14H13FNO3+ 1 262.0874 -0.11
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  174.0352 184040.2 1
  176.0872 332818.7 2
  202.0297 5531448 43
  216.0823 133997.3 1
  220.0404 6893153.5 53
  234.0561 469934.7 3
  238.0509 2169852 16
  244.0768 36274840 282
  252.0665 461970.6 3
  262.0874 128246720 999
//