ACCESSION: MSBNK-Athens_Univ-AU116502
RECORD_TITLE: Oxfendazole; LC-ESI-QTOF; MS2; CE: Ramp 21.9-32.9 eV; R=35000; [M+H]+
DATE: 2015.07.05
AUTHORS: Nikiforos Alygizakis, Anna Bletsou, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1165

CH$NAME: Oxfendazole
CH$NAME: methyl N-[6-(benzenesulfinyl)-1H-benzimidazol-2-yl]carbamate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₁₃N₃O₃S
CH$EXACT_MASS: 315.0678
CH$SMILES: COC(=O)Nc1[nH]c2ccc(cc2n1)S(=O)c3ccccc3
CH$IUPAC: InChI=1S/C15H13N3O3S/c1-21-15(19)18-14-16-12-8-7-11(9-13(12)17-14)22(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19)
CH$LINK: CAS 53716-50-0
CH$LINK: PUBCHEM CID:40854
CH$LINK: INCHIKEY BEZZFPOZAYTVHN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 37316
CH$LINK: COMPTOX DTXSID9044112

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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 21.9-32.9 eV
AC$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 6.5 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$FOCUSED_ION: BASE_PEAK 400.1782
MS$FOCUSED_ION: PRECURSOR_M/Z 316.075
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 1.8.1

PK$SPLASH: splash10-014s-0900000000-4e25d758cb49f67ae07e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  60.0552 CH6N3+ 2 60.0556 -7.72
  67.0531 C5H7+ 1 67.0542 -16.8
  108.0796 C7H10N+ 2 108.0808 -11.16
  134.0474 C7H6N2O+ 2 134.0475 -0.63
  136.0756 C8H10NO+ 4 136.0757 -0.74
  137.0834 C8H11NO+ 2 137.0835 -1.06
  138.0877 C3H12N3O3+ 2 138.0873 2.84
  140.0519 C7H10NS+ 5 140.0528 -6.69
  149.0711 C8H9N2O+ 2 149.0709 0.94
  150.0743 C6H14O2S+ 3 150.0709 22.58
  154.0868 C8H12NO2+ 2 154.0863 3.67
  155.0895 C12H11+ 2 155.0855 25.36
  161.0715 C9H9N2O+ 2 161.0709 3.42
  166.0322 C8H8NOS+ 4 166.0321 0.78
  168.0482 C8H10NOS+ 4 168.0478 2.61
  169.0512 C3H11N3O3S+ 4 169.0516 -2.21
  170.044 C10H6N2O+ 3 170.0475 -20.43
  180.0335 C11H4N2O+ 3 180.0318 9.14
  181.0431 C8H9N2OS+ 3 181.043 0.5
  268.1092 C15H14N3O2+ 1 268.1081 4.17
  269.113 C14H13N4O2+ 1 269.1033 36.22
  284.0893 C15H14N3OS+ 1 284.0852 14.26
  301.0877 C14H13N4O4+ 2 301.0931 -17.97
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  60.0552 552 6
  67.0531 396 5
  108.0796 616 7
  134.0474 3308 41
  136.0756 26928 340
  137.0834 21708 274
  138.0877 1492 18
  140.0519 768 9
  149.0711 51360 648
  150.0743 3452 43
  154.0868 24108 304
  155.0895 1936 24
  161.0715 400 5
  166.0322 604 7
  168.0482 79076 999
  169.0512 5976 75
  170.044 2412 30
  180.0335 1132 14
  181.0431 3720 46
  268.1092 3484 44
  269.113 640 8
  284.0893 664 8
  301.0877 572 7
//