ACCESSION: MSBNK-Athens_Univ-AU106203
RECORD_TITLE: Fenbendazole; LC-ESI-QTOF; MS2; CE: 30 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 1062

CH$NAME: Fenbendazole
CH$NAME: methyl N-(6-phenylsulfanyl-1H-benzimidazol-2-yl)carbamate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₁₃N₃O₂S
CH$EXACT_MASS: 299.0728477
CH$SMILES: CO/C(=N/c1[nH]c2cc(ccc2n1)Sc3ccccc3)/O
CH$IUPAC: InChI=1S/C15H13N3O2S/c1-20-15(19)18-14-16-12-8-7-11(9-13(12)17-14)21-10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19)
CH$LINK: CAS 43210-67-9
CH$LINK: CHEBI 77092
CH$LINK: KEGG D04140
CH$LINK: PUBCHEM CID:3334
CH$LINK: INCHIKEY HDDSHPAODJUKPD-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3217
CH$LINK: COMPTOX DTXSID0040672

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 10.1 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$FOCUSED_ION: BASE_PEAK 300.0799
MS$FOCUSED_ION: PRECURSOR_M/Z 300.0801
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$SPLASH: splash10-014i-0190000000-542ec3d7c28deadb2a86
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  159.0419 C8H5N3O+ 4 159.0427 -5.42
  160.0457 C7[13]CH5N3O+ 1 160.0466 -5.48
  190.0066 C8H4N3OS+ 4 190.007 -1.76
  268.0541 C14H10N3OS+ 1 268.0539 0.66
  269.0569 C14H11N3OS+ 2 269.0617 -18.14
  270.0526 C14[13]CH11NO2S+ 1 270.0544 -6.84
  300.0805 C15H14N3O2S+ 1 300.0801 1.38
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  159.0419 19600 158
  160.0457 1596 12
  190.0066 3416 27
  268.0541 123596 999
  269.0569 13880 112
  270.0526 3232 26
  300.0805 1788 14
//