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) \n

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

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
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 //