ACCESSION: MSBNK-BAFG-CSL23111010089
RECORD_TITLE: 2-Phenylbenzimidazole-5-sulfonic acid; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-01pc-5900000000-ee8e11548530c00838bd
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  51.0323 1.2 149
  52.0273 0.6 74
  64.0369 2.3 287
  65.0329 0.7 87
  65.0454 1.4 174
  75.0279 0.5 62
  77.0428 5.5 686
  89.0433 8 999
  90.0519 1.1 137
  104.0507 1.6 199
  113.0414 2.1 262
  114.0396 0.6 74
  115.0576 1.3 162
  116.0531 0.6 74
  126.0537 0.5 62
  127.0514 0.4 49
  128.0515 0.5 62
  138.0481 1.3 162
  139.056 7.5 936
  140.0508 4.9 611
  164.0502 3.8 474
  165.059 1.7 212
  166.0653 2.3 287
  167.0694 0.6 74
  191.061 1.4 174
  192.0677 3 374
//