ACCESSION: MSBNK-UFZ-WANA2227213166PH
RECORD_TITLE: Flumequine; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+
DATE: 2023.08.13
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$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$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$FOCUSED_ION: BASE_PEAK 262.0886
MS$FOCUSED_ION: PRECURSOR_M/Z 262.0874
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 20263888
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$SPLASH: splash10-0f6x-0090000000-07aeb4adc33f35a8ba91
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  146.0399 C9H5FN+ 1 146.0401 -1.21
  148.0559 C9H7FN+ 1 148.0557 1.28
  174.0351 C10H5FNO+ 1 174.035 0.49
  176.0871 C11H11FN+ 1 176.087 0.44
  200.0869 C13H11FN+ 1 200.087 -0.28
  201.0594 C12H8FNO+ 1 201.0584 4.7
  202.03 C11H5FNO2+ 1 202.0299 0.81
  203.0383 C11H6FNO2+ 1 203.0377 2.76
  216.0455 C12H7FNO2+ 1 216.0455 0
  216.0822 C13H11FNO+ 1 216.0819 1.23
  220.0406 C11H7FNO3+ 1 220.0404 0.56
  234.056 C12H9FNO3+ 1 234.0561 -0.57
  244.077 C14H11FNO2+ 1 244.0768 0.52
  262.0875 C14H13FNO3+ 1 262.0874 0.34
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  146.0399 5420.4 5
  148.0559 6033.9 5
  174.0351 43316.1 41
  176.0871 22901.5 22
  200.0869 9913.4 9
  201.0594 6508.5 6
  202.03 891924.1 861
  203.0383 4363.4 4
  216.0455 5515.4 5
  216.0822 9444.8 9
  220.0406 403038 389
  234.056 13258.3 12
  244.077 1034071.9 999
  262.0875 387911.1 374
//