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MassBank Record: TUE00583

Phenylbenzimidazole sulfonic acid; LC-ESI-QTOF; MS2; CE: 40.0V; [M+H]+

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

ACCESSION: TUE00583
RECORD_TITLE: Phenylbenzimidazole sulfonic acid; LC-ESI-QTOF; MS2; CE: 40.0V; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 40.0V
AC$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$SPLASH: splash10-0006-0900000000-f2465c2ecb95ddaf72a5
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  64.0303 60 6
  66.0466 62 7
  79.0413 134 14
  80.0489 316 34
  81.0329 242 26
  90.0458 185 20
  91.0418 246 26
  92.0495 314 34
  104.0486 185 20
  108.0442 482 52
  139.0530 54 6
  154.0637 57 6
  166.0649 364 39
  167.0729 300 32
  168.0804 58 6
  182.0841 281 30
  193.0760 2528 272
  194.0838 9300 999
  194.1395 80 9
  195.0919 1038 112
  211.0866 365 39
  275.0485 677 73
//

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