ACCESSION: MSBNK-Athens_Univ-AU106505
RECORD_TITLE: Oxfendazole; 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 1065

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$EXACT_MASS: 315.0677623
CH$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$LINK: CHEBI 35812
CH$LINK: KEGG D05291
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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 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$FOCUSED_ION: BASE_PEAK 238.1074
MS$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 2.0.2

PK$SPLASH: splash10-0a4i-0920000000-107b63eb5ae48e71a66f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  118.0518 C7H6N2+ 4 118.0525 -6.32
  131.0469 C7H5N3+ 5 131.0478 -6.92
  132.0537 C4H8N2O3+ 4 132.0529 5.49
  146.0708 C8H8N3+ 6 146.0713 -3.16
  147.0432 C7H5N3O+ 4 147.0427 3.49
  159.0421 C8H5N3O+ 4 159.0427 -3.8
  160.0455 C7[13]CH5N3O+ 1 160.0466 -6.98
  175.0364 C8H5N3O2+ 7 175.0376 -6.97
  190.0058 C13H2O2+ 4 190.0049 4.65
  191.0323 C8H5N3O3+ 5 191.0325 -1.17
  191.0687 C9H9N3O2+ 6 191.0689 -1.05
  198.0371 C12H8NS+ 7 198.0372 -0.71
  199.0452 C12H9NS+ 7 199.045 1.14
  207.01 C8H5N3O2S+ 5 207.0097 1.55
  224.0407 C13H8N2S+ 6 224.0403 2.05
  234.0665 C14H8N3O+ 4 234.0662 1.31
  235.0734 C14H9N3O+ 3 235.074 -2.47
  238.0421 C13H8N3S+ 5 238.0433 -5.04
  239.051 C13H9N3S+ 5 239.0512 -0.57
  240.0571 C10H12N2O3S+ 6 240.0563 3.15
  266.0382 C14H8N3OS+ 1 266.0383 -0.38
  267.0455 C14H9N3OS+ 1 267.0461 -2
  268.0454 C15H10NO2S+ 2 268.0427 10.08
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  118.0518 352 11
  131.0469 3872 129
  132.0537 408 13
  146.0708 500 16
  147.0432 708 23
  159.0421 29872 999
  160.0455 2216 74
  175.0364 812 27
  190.0058 492 16
  191.0323 5192 173
  191.0687 820 27
  198.0371 516 17
  199.0452 416 13
  207.01 1236 41
  224.0407 308 10
  234.0665 416 13
  235.0734 792 26
  238.0421 484 16
  239.051 368 12
  240.0571 320 10
  266.0382 5432 181
  267.0455 2392 79
  268.0454 460 15
//