ACCESSION: MSBNK-Athens_Univ-AU285904
RECORD_TITLE: Phenylbenzimidazole sulfonic acid; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2019.05.31
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2859

CH$NAME: Phenylbenzimidazole sulfonic acid
CH$NAME: Ensulizole
CH$NAME: 2-phenyl-3H-benzimidazole-5-sulfonic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₃H₁₀N₂O₃S
CH$EXACT_MASS: 274.0412132
CH$SMILES: OS(=O)(=O)C1=CC=C2NC(=NC2=C1)C1=CC=CC=C1
CH$IUPAC: InChI=1S/C13H10N2O3S/c16-19(17,18)10-6-7-11-12(8-10)15-13(14-11)9-4-2-1-3-5-9/h1-8H,(H,14,15)(H,16,17,18)
CH$LINK: CAS 27503-81-7
CH$LINK: KEGG D10005
CH$LINK: PUBCHEM CID:33919
CH$LINK: INCHIKEY UVCJGUGAGLDPAA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 31267
CH$LINK: COMPTOX DTXSID3038852

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 4.674 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 169.0751
MS$FOCUSED_ION: PRECURSOR_M/Z 275.0485
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-002f-0950000000-825a4a6a3fe20efe78c9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  166.0643 C12H8N+ 2 166.0651 -4.86
  167.0718 C12H9N+ 2 167.073 -6.9
  168.071 C11H8N2+ 1 168.0682 16.41
  182.0827 C12H10N2+ 1 182.0838 -6.3
  183.0874 C12H11N2+ 1 183.0917 -23.19
  193.0748 C13H9N2+ 2 193.076 -6.47
  194.0827 C13H10N2+ 1 194.0838 -6.07
  195.0891 C13H11N2+ 1 195.0917 -13.01
  209.07 C13H9N2O+ 1 209.0709 -4.4
  210.0766 C13H10N2O+ 1 210.0788 -10.27
  211.0855 C13H11N2O+ 1 211.0866 -5.2
  212.0905 C12[13]CH11N2O+ 1 212.0905 0.17
  226.0732 C13H10N2O2+ 1 226.0737 -1.97
  227.0768 C12[13]CH10N2O2+ 1 227.0776 -3.52
  275.0475 C13H11N2O3S+ 1 275.0485 -3.69
  276.0494 C12[13]CH11N2O3S+ 1 276.0524 -11.01
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  166.0643 744 43
  167.0718 408 24
  168.071 356 20
  182.0827 668 39
  183.0874 340 20
  193.0748 4860 286
  194.0827 16948 999
  195.0891 4216 248
  209.07 1428 84
  210.0766 364 21
  211.0855 1364 80
  212.0905 320 18
  226.0732 7020 413
  227.0768 1268 74
  275.0475 4812 283
  276.0494 824 48
//