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MassBank Record: TUE00586

Phenylbenzimidazole sulfonic acid; LC-ESI-QTOF; MS2; CE: 20.0V; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: TUE00586
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 NEGATIVE
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$FOCUSED_ION: PRECURSOR_M/Z 273.03394
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: REMOVE_PEAK abs.int. < 50
MS$DATA_PROCESSING: REMOVE_PEAK rel.int. < 5

PK$SPLASH: splash10-006x-0950000000-41e7f48b728ad64e2644
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  79.9571 496 11
  193.0770 43285 999
  209.0719 756 17
  273.0337 27665 638
//

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