MassBank Record: AU103004

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Flumequine; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: 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 methanol:water 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 //