ACCESSION: MSBNK-Athens_Univ-AU285903
RECORD_TITLE: Phenylbenzimidazole sulfonic acid; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 4.649 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$FOCUSED_ION: BASE_PEAK 169.0749
MS$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$SPLASH: splash10-004i-0390000000-751fb3a4bf372f04928d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  166.065 C12H8N+ 2 166.0651 -1.05
  182.0834 C12H10N2+ 1 182.0838 -2.25
  193.075 C13H9N2+ 2 193.076 -5.38
  194.0818 C13H10N2+ 1 194.0838 -10.54
  195.0892 C13H11N2+ 1 195.0917 -12.57
  196.0935 C12[13]CH11N2+ 1 196.0956 -10.66
  210.0757 C13H10N2O+ 1 210.0788 -14.42
  211.0866 C13H11N2O+ 1 211.0866 0.06
  226.0734 C13H10N2O2+ 1 226.0737 -1.3
  275.0475 C13H11N2O3S+ 1 275.0485 -3.6
  276.0515 C12[13]CH11N2O3S+ 1 276.0524 -3.36
  277.0436 C13H11N2O3[34]S+ 1 277.0448 -4.56
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  166.065 372 11
  182.0834 572 17
  193.075 1548 47
  194.0818 11512 356
  195.0892 4584 142
  196.0935 580 17
  210.0757 536 16
  211.0866 2336 72
  226.0734 4704 145
  275.0475 32244 999
  276.0515 4288 132
  277.0436 1660 51
//