ACCESSION: MSBNK-CASMI_2016-SM878701
RECORD_TITLE: Phenylbenzimidazolesulfonic acid; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8787

CH$NAME: Phenylbenzimidazolesulfonic acid
CH$NAME: 2-phenyl-3H-benzimidazol-1-ium-5-sulfonate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₃H₁₀N₂O₃S
CH$EXACT_MASS: 274.04121
CH$SMILES: OS(=O)(=O)C1=CC=C2N=C(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$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.193 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 201.069
MS$FOCUSED_ION: PRECURSOR_M/Z 275.0485
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-004i-0190000000-2ed12c0d409c45ff98a1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  80.0495 C5H6N+ 1 80.0495 0.48
  92.0494 C6H6N+ 1 92.0495 -0.41
  108.0444 C6H6NO+ 1 108.0444 -0.19
  182.0838 C12H10N2+ 1 182.0838 -0.22
  193.0761 C13H9N2+ 1 193.076 0.62
  194.0839 C13H10N2+ 1 194.0838 0.17
  195.0917 C13H11N2+ 1 195.0917 0.27
  210.0787 C13H10N2O+ 1 210.0788 -0.49
  211.0866 C13H11N2O+ 1 211.0866 -0.1
  226.0737 C13H10N2O2+ 1 226.0737 -0.11
  275.0484 C13H11N2O3S+ 1 275.0485 -0.31
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  80.0495 48281.6 1
  92.0494 53565 1
  108.0444 215259.1 6
  182.0838 102734.3 3
  193.0761 240308.2 7
  194.0839 4319566 137
  195.0917 1137100 36
  210.0787 135681.4 4
  211.0866 706983.1 22
  226.0737 1064267.4 33
  275.0484 31359436 999
//