ACCESSION: MSBNK-CASMI_2016-SM878751
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 NEGATIVE
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 4.209 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 273.0341
MS$FOCUSED_ION: PRECURSOR_M/Z 273.0339
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$SPLASH: splash10-00dl-0790000000-50f2eb115b89406ee8c4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  193.0772 C13H9N2- 1 193.0771 0.35
  208.0644 C13H8N2O- 1 208.0642 0.83
  209.0716 C13H9N2O- 1 209.072 -1.9
  273.0341 C13H9N2O3S- 1 273.0339 0.76
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  193.0772 1992069.6 787
  208.0644 5873.6 2
  209.0716 23246.7 9
  273.0341 2526311.2 999
//