ACCESSION: MSBNK-Athens_Univ-AU106205
RECORD_TITLE: Fenbendazole; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 10.2 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$SPLASH: splash10-0a4i-0900000000-1a2be36ab88deab8ea4b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  122.0045 C6H4NS+ 3 122.0059 -11.84
  131.0472 C7H5N3+ 3 131.0478 -4.61
  132.0498 C6[13]CH5N3+ 1 132.0517 -14.39
  159.0419 C8H5N3O+ 4 159.0427 -5.4
  160.0452 C7[13]CH5N3O+ 1 160.0466 -9.12
  163.0187 C12H3O+ 4 163.0178 5.4
  164.0277 C7H6N3S+ 4 164.0277 0.17
  171.0246 C11H7S+ 5 171.0263 -9.68
  190.0061 C8H4N3OS+ 4 190.007 -4.55
  191.0138 C8H5N3OS+ 4 191.0148 -5.16
  192.0166 C11H2N3O+ 5 192.0192 -13.48
  198.0368 C12H8NS+ 5 198.0372 -2.18
  199.0433 C15H5N+ 5 199.0417 8.17
  225.0489 C13H9N2S+ 3 225.0481 3.55
  226.0558 C13H10N2S+ 3 226.0559 -0.69
  240.0596 C13H10N3S+ 2 240.059 2.38
  268.0543 C14H10N3OS+ 1 268.0539 1.61
  269.0573 C14H11N3OS+ 2 269.0617 -16.37
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  122.0045 1172 16
  131.0472 14296 197
  132.0498 924 12
  159.0419 72360 999
  160.0452 4488 61
  163.0187 392 5
  164.0277 520 7
  171.0246 948 13
  190.0061 5792 79
  191.0138 3064 42
  192.0166 392 5
  198.0368 988 13
  199.0433 744 10
  225.0489 1200 16
  226.0558 760 10
  240.0596 728 10
  268.0543 3908 53
  269.0573 584 8
//