ACCESSION: MSBNK-BAFG-CSL2311109007
RECORD_TITLE: 2-(4-Chlorophenyl)benzimidazole; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-01bi-9200000000-320cb099217d662cd9c9
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  52.0306 3.1 188
  64.0345 3.2 194
  65.0462 16.4 999
  72.9889 0.7 42
  73.0128 1.5 91
  74.0207 13.6 828
  75.0151 0.6 36
  75.0294 5.1 310
  76.0252 1.1 67
  77.0436 1.2 73
  84.9867 0.5 30
  85.0088 1.1 67
  86.019 1.7 103
  87.0253 3.1 188
  88.0239 0.8 48
  88.0357 0.7 42
  89.0424 4.5 274
  90.0386 0.6 36
  91.0469 1.1 67
  92.0524 0.4 24
  98.0176 0.8 48
  99.0235 0.5 30
  110.0135 0.5 30
  111.0134 1.1 67
  112.0196 0.8 48
  113.0394 2.4 146
  114.0364 1.1 67
  115.0525 0.7 42
  137.0403 2.1 127
  138.0428 0.9 54
  139.054 2.2 134
  140.0507 0.9 54
  164.0509 2.5 152
//