MassBank Record: SM853301



 Flumequine; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure


ACCESSION: 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, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
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$LINK: CHEMSPIDER 3257
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE 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 //