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MassBank Record: MSBNK-Athens_Univ-AU106305

Flubendazole; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+

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

ACCESSION: MSBNK-Athens_Univ-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 water:methanol 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
//

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