ACCESSION: MSBNK-Athens_Univ-AU106504
RECORD_TITLE: Oxfendazole; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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$FOCUSED_ION: BASE_PEAK 238.1076
MS$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$SPLASH: splash10-0a4i-0930000000-21e6ac8aab5ac86d0492
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  131.0477 C7H5N3+ 6 131.0478 -0.99
  146.0696 C5H10N2O3+ 5 146.0686 6.84
  147.0438 C9H7O2+ 4 147.0441 -1.82
  159.0422 C8H5N3O+ 4 159.0427 -3.38
  160.0458 C7[13]CH5N3O+ 1 160.0466 -5.21
  174.0297 C8H4N3O2+ 6 174.0298 -0.55
  175.0372 C8H5N3O2+ 6 175.0376 -2.49
  191.0325 C8H5N3O3+ 5 191.0325 -0.28
  191.0693 C9H9N3O2+ 6 191.0689 2.01
  192.0367 C9H8N2OS+ 5 192.0352 8.04
  192.0716 C10H12N2S+ 6 192.0716 0.34
  199.0453 C12H9NS+ 7 199.045 1.28
  207.0096 C8H5N3O2S+ 5 207.0097 -0.31
  208.01 C12H4N2S+ 7 208.009 4.88
  223.0584 C15H11S+ 5 223.0576 3.39
  239.036 C9H9N3O3S+ 5 239.0359 0.41
  256.0895 C14H14N3S+ 3 256.0903 -3.26
  266.0386 C14H8N3OS+ 1 266.0383 1.39
  267.0468 C14H9N3OS+ 1 267.0461 2.8
  299.0728 C15H13N3O2S+ 1 299.0723 1.8
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  131.0477 1084 34
  146.0696 664 20
  147.0438 312 9
  159.0422 31720 999
  160.0458 2156 67
  174.0297 336 10
  175.0372 960 30
  191.0325 6164 194
  191.0693 2932 92
  192.0367 652 20
  192.0716 300 9
  199.0453 364 11
  207.0096 3984 125
  208.01 548 17
  223.0584 896 28
  239.036 352 11
  256.0895 332 10
  266.0386 4024 126
  267.0468 5876 185
  299.0728 460 14
//