MassBank Record: SM823802



 Phenylbenzimidazole sulfonic acid; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure


ACCESSION: SM823802
RECORD_TITLE: Phenylbenzimidazole sulfonic 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, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8238

CH$NAME: Phenylbenzimidazole sulfonic acid CH$NAME: 27503-81-7 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$LINK: CHEMSPIDER 31267
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE 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$CHROMATOGRAPHY: RETENTION_TIME 4.250 min AC$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-b10c1e57fd2019bc18c7 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 80.0495 C5H6N+ 1 80.0495 0 92.0494 C6H6N+ 1 92.0495 -0.66 108.0444 C6H6NO+ 1 108.0444 0.16 182.0839 C12H10N2+ 1 182.0838 0.28 193.0761 C13H9N2+ 1 193.076 0.54 194.0839 C13H10N2+ 1 194.0838 0.09 195.0917 C13H11N2+ 1 195.0917 0.19 210.0787 C13H10N2O+ 1 210.0788 -0.49 211.0866 C13H11N2O+ 1 211.0866 -0.02 226.0737 C13H10N2O2+ 1 226.0737 -0.05 275.0484 C13H11N2O3S+ 1 275.0485 -0.31 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 80.0495 127869.2 1 92.0494 99368.4 1 108.0444 492980 5 182.0839 288300.8 3 193.0761 684283.9 8 194.0839 11425270 136 195.0917 3042389 36 210.0787 313488.4 3 211.0866 1961878.9 23 226.0737 2431098.5 29 275.0484 83623816 999 //