MassBank Record: SM878751



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

ACCESSION: 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, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
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
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$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$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 //