ACCESSION: MSBNK-BAFG-CSL2311109015
RECORD_TITLE: 2-(4-Chlorophenyl)benzimidazole; LC-ESI-QTOF; MS2; 80 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$NAME: 2-(4-Chlorophenyl)benzimidazole
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₁₃H₉ClN₂
CH$EXACT_MASS: 228.0454
CH$SMILES: C1=CC=C2C(=C1)NC(=N2)C3=CC=C(C=C3)Cl
CH$IUPAC: InChI=1S/C13H9ClN2/c14-10-7-5-9(6-8-10)13-15-11-3-1-2-4-12(11)16-13/h1-8H,(H,15,16)
CH$LINK: CAS 1019-85-8
CH$LINK: INCHIKEY PTXUJRTVWRYYTE-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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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 6.754 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 229.0527
MS$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$SPLASH: splash10-000f-4900000000-c6e4c95796f264fb3477
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  52.0281 2.4 114
  74.0216 3.6 171
  75.029 6.3 299
  77.043 6.8 323
  89.0427 18.7 889
  90.0377 2.4 114
  90.0495 4.6 218
  91.0444 6.3 299
  92.0524 7.7 366
  104.0499 2.1 99
  111.0008 2.7 128
  113.0401 2.7 128
  114.0432 1.4 66
  115.056 3.6 171
  118.0545 1.3 61
  127.0561 1.4 66
  138.0474 2.9 137
  139.0553 21 999
  140.051 15 713
  164.0498 8.9 423
  165.0572 4.3 204
  166.0659 14.6 694
  167.0715 4.8 228
  168.0754 1.3 61
  191.0603 4.4 209
  192.0688 19.7 937
  193.0767 8.3 394
//