ACCESSION: MSBNK-Athens_Univ-AU106502
RECORD_TITLE: Oxfendazole; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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$FOCUSED_ION: BASE_PEAK 238.1072
MS$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$SPLASH: splash10-014i-0569000000-1ffed3cf65a96a10e68b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  125.0054 C6H5OS+ 4 125.0056 -1.18
  159.0419 C8H5N3O+ 4 159.0427 -4.84
  191.0323 C8H5N3O3+ 4 191.0325 -1.53
  191.0685 C9H9N3O2+ 6 191.0689 -2.17
  192.0728 C8[13]CH9N3O2+ 1 192.0728 -0.2
  207.0653 C9H9N3O3+ 5 207.0638 6.94
  223.0592 C15H11S+ 4 223.0576 6.99
  239.0362 C9H9N3O3S+ 5 239.0359 1.11
  284.0488 C14H10N3O2S+ 2 284.0488 -0.04
  285.0526 C13[13]CH10N3O2S+ 1 285.0527 -0.32
  299.0726 C15H13N3O2S+ 1 299.0723 0.96
  300.0768 C15H14N3O2S+ 1 300.0801 -11.24
  316.075 C15H14N3O3S+ 1 316.075 -0.12
  317.0795 C14[13]CH14N3O3S+ 1 317.0789 1.7
  318.0726 C14H14N4O3S+ 3 318.0781 -17.42
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  125.0054 376 20
  159.0419 1924 103
  191.0323 588 31
  191.0685 10144 547
  192.0728 840 45
  207.0653 484 26
  223.0592 1548 83
  239.0362 1580 85
  284.0488 8304 447
  285.0526 1056 56
  299.0726 2772 149
  300.0768 516 27
  316.075 18524 999
  317.0795 2808 151
  318.0726 852 45
//