ACCESSION: MSBNK-Athens_Univ-AU106503
RECORD_TITLE: Oxfendazole; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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$FOCUSED_ION: BASE_PEAK 238.1071
MS$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$SPLASH: splash10-0a4l-0950000000-c9aa9d43cb60924d738a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  125.006 C6H5OS+ 5 125.0056 3.89
  146.0712 C8H8N3+ 6 146.0713 -0.36
  159.0417 C8H5N3O+ 4 159.0427 -6.14
  160.0449 C7[13]CH5N3O+ 1 160.0466 -10.91
  175.0369 C8H5N3O2+ 6 175.0376 -3.95
  191.0315 C8H5N3O3+ 5 191.0325 -5.48
  191.0687 C9H9N3O2+ 7 191.0689 -1.26
  192.0708 C8[13]CH9N3O2+ 1 192.0728 -10.81
  207.0095 C8H5N3O2S+ 5 207.0097 -0.76
  207.0633 C9H9N3O3+ 6 207.0638 -2.62
  223.0585 C15H11S+ 5 223.0576 4.27
  224.0643 C15H12S+ 4 224.0654 -5.02
  239.0357 C9H9N3O3S+ 5 239.0359 -0.99
  256.0886 C14H14N3S+ 4 256.0903 -6.55
  266.0372 C14H8N3OS+ 2 266.0383 -3.84
  267.0459 C14H9N3OS+ 1 267.0461 -0.74
  268.0509 C14H10N3OS+ 2 268.0539 -11.17
  284.0485 C14H10N3O2S+ 2 284.0488 -0.97
  285.0511 C14H11N3O2S+ 2 285.0566 -19.37
  299.0715 C15H13N3O2S+ 1 299.0723 -2.61
  300.0744 C15H14N3O2S+ 1 300.0801 -19.13
  316.0755 C15H14N3O3S+ 1 316.075 1.48
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  125.006 308 16
  146.0712 732 39
  159.0417 18392 999
  160.0449 1052 57
  175.0369 1428 77
  191.0315 3092 167
  191.0687 11248 610
  192.0708 1092 59
  207.0095 2236 121
  207.0633 516 28
  223.0585 2688 146
  224.0643 368 19
  239.0357 1800 97
  256.0886 404 21
  266.0372 776 42
  267.0459 4164 226
  268.0509 660 35
  284.0485 4100 222
  285.0511 776 42
  299.0715 3488 189
  300.0744 580 31
  316.0755 748 40
//