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MassBank Record: MSBNK-Athens_Univ-AU106304

Flubendazole; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Athens_Univ-AU106304
RECORD_TITLE: Flubendazole; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 8.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 314.0936
MS$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$SPLASH: splash10-001i-0390000000-a5f9e7c564f9f267e4ca
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  123.0239 C7H4FO+ 4 123.0241 -1.1
  124.0276 C9[13]CH3+ 1 124.0268 6.6
  160.0512 C5H7FN3O2+ 5 160.0517 -3.25
  226.0781 C13H9FN3+ 5 226.0775 2.61
  254.0751 C16H11FO2+ 5 254.0738 5.28
  282.068 C15H9FN3O2+ 1 282.0673 2.46
  283.0712 C14[13]CH9FN3O2+ 1 283.0712 -0.3
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  123.0239 9764 345
  124.0276 596 21
  160.0512 620 21
  226.0781 348 12
  254.0751 364 12
  282.068 28240 999
  283.0712 3012 106
//

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