MassBank Record: AU106305

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Flubendazole; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU106305
RECORD_TITLE: Flubendazole; LC-ESI-QTOF; MS2; CE: 50 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 1063

CH$NAME: Flubendazole CH$NAME: methyl N-[6-(4-fluorobenzoyl)-1H-benzimidazol-2-yl]carbamate CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C16H12FN3O3 CH$EXACT_MASS: 313.0862695 CH$SMILES: COC(=O)Nc1[nH]c2ccc(cc2n1)C(=O)c3ccc(cc3)F CH$IUPAC: InChI=1S/C16H12FN3O3/c1-23-16(22)20-15-18-12-7-4-10(8-13(12)19-15)14(21)9-2-5-11(17)6-3-9/h2-8H,1H3,(H2,18,19,20,22) CH$LINK: CAS 31430-15-6 CH$LINK: CHEBI 77095 CH$LINK: KEGG D04200 CH$LINK: PUBCHEM CID:35802 CH$LINK: INCHIKEY CPEUVMUXAHMANV-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 32932 CH$LINK: COMPTOX DTXSID8023058
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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV AC$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 8.5 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$FOCUSED_ION: BASE_PEAK 314.0932 MS$FOCUSED_ION: PRECURSOR_M/Z 314.0935 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$SPLASH: splash10-00di-0930000000-ad2caeb5e801ae6d5e75 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 123.0237 C7H4FO+ 5 123.0241 -2.92 124.0269 C5H4N2O2+ 5 124.0267 1.75 159.0425 C8H5N3O+ 5 159.0427 -1.48 160.0505 C8H6N3O+ 5 160.0505 -0.11 184.0563 C12H7FN+ 6 184.0557 3.45 186.0317 C14H4N+ 5 186.0338 -11.23 191.0326 C8H5N3O3+ 5 191.0325 0.09 226.0778 C13H9FN3+ 5 226.0775 1.21 282.0672 C15H9FN3O2+ 2 282.0673 -0.48 283.074 C15H10FN3O2+ 2 283.0752 -3.93 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 123.0237 8184 999 124.0269 440 53 159.0425 704 85 160.0505 520 63 184.0563 464 56 186.0317 476 58 191.0326 380 46 226.0778 556 67 282.0672 3664 447 283.074 652 79 //