ACCESSION: MSBNK-UFZ-WANA222713D9F1PH
RECORD_TITLE: Flumequine; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

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$EXACT_MASS: 261.080121464
CH$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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-275
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.262 min

MS$FOCUSED_ION: BASE_PEAK 262.0887
MS$FOCUSED_ION: PRECURSOR_M/Z 262.0874
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 19786082
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 3.11.2

PK$SPLASH: splash10-0006-0090000000-1d24e9d59fc02476e4cb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  176.0868 C11H11FN+ 1 176.087 -1.17
  202.0299 C11H5FNO2+ 1 202.0299 0.21
  220.0405 C11H7FNO3+ 1 220.0404 0.43
  244.0769 C14H11FNO2+ 1 244.0768 0.46
  262.0875 C14H13FNO3+ 1 262.0874 0.24
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  176.0868 2713.9 1
  202.0299 55049.9 30
  220.0405 21686.4 11
  244.0769 1824056.5 999
  262.0875 785117.8 429
//