MassBank Record: UF417253



 Phenylbenzimidazole sulfonic acid; LC-ESI-ITFT; MS2; CE: 35; R=15000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF417253
RECORD_TITLE: Phenylbenzimidazole sulfonic acid; LC-ESI-ITFT; MS2; CE: 35; R=15000; [M-H]-
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4172

CH$NAME: Phenylbenzimidazole sulfonic acid CH$NAME: 2-Phenyl-3H-benzimidazole-5-sulfonic acid CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C13H10N2O3S CH$EXACT_MASS: 274.0412 CH$SMILES: C1=CC=C(C=C1)C2=NC3=C(N2)C=C(C=C3)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: CAS 27503-81-7 CH$LINK: KEGG D10005 CH$LINK: PUBCHEM CID:33919 CH$LINK: INCHIKEY UVCJGUGAGLDPAA-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 31267
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 14.945 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 178.9779 MS$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 2.2.1
PK$SPLASH: splash10-0006-0900000000-ec980d27ce16d09dfb19 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 193.0772 C13H9N2- 1 193.0771 0.31 PK$NUM_PEAK: 1 PK$PEAK: m/z int. rel.int. 193.0772 267059.8 999 //