ACCESSION: MSBNK-BAFG-CSL23111010087
RECORD_TITLE: 2-Phenylbenzimidazole-5-sulfonic acid; LC-ESI-QTOF; MS2; 40 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: 2-Phenylbenzimidazole-5-sulfonic acid
CH$COMPOUND_CLASS: Personal_care_product
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: INCHIKEY UVCJGUGAGLDPAA-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.039 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 275.0485
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-002f-0940000000-7b67f86dd97dc887634a
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  80.0543 1.4 13
  91.0452 1.3 12
  92.0529 2.2 21
  108.0461 4.6 44
  166.0645 2.9 28
  167.0702 1.5 14
  182.0841 3.6 34
  192.0643 1.1 10
  193.0757 24.3 235
  194.083 103.2 999
  195.0912 23 222
  210.0775 2.6 25
  211.0844 13.2 127
  275.0468 69.8 675
//