ACCESSION: MSBNK-Env_Anal_Chem_U_Tuebingen-TUE00582
RECORD_TITLE: Phenylbenzimidazole sulfonic acid; LC-ESI-QTOF; MS2; CE: 20.0V; [M+H]+
DATE: 2015.11.27
AUTHORS: Lege S, Zwiener C, Environmental Analytical Chemistry (EAC), University of Tuebingen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015, Environmental Analytical Chemistry (EAC), University of Tuebingen, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: Phenylbenzimidazole sulfonic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₃H₁₀N₂O₃S
CH$EXACT_MASS: 274.04122
CH$SMILES: c1ccc(cc1)c2[nH]c3cc(ccc3n2)S(=O)(=O)O
CH$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$LINK: INCHIKEY UVCJGUGAGLDPAA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 31267
CH$LINK: COMPTOX DTXSID3038852
CH$LINK: PUBCHEM CID:33919

AC$INSTRUMENT: 6550 Q-TOF (Agilent Technologies)
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.0V
AC$MASS_SPECTROMETRY: RESOLUTION 12000 (m/z 120) - 26000 (m/z 1000)
AC$CHROMATOGRAPHY: COLUMN_NAME Flow injection
AC$CHROMATOGRAPHY: SOLVENT A AcN:H2O (50:50) + 0.1 % Acetic acid + 1mM Ammoniumacetate

MS$FOCUSED_ION: PRECURSOR_M/Z 275.04850
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: REMOVE_PEAK abs.int. < 50
MS$DATA_PROCESSING: REMOVE_PEAK rel.int. < 5

PK$SPLASH: splash10-004i-0190000000-00d18a90bdaa92bd1855
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  193.0768 95 6
  194.0837 1486 99
  195.0917 359 24
  211.0858 223 15
  275.0486 14974 999
//