ACCESSION: MSBNK-BAFG-CSL2311093369
RECORD_TITLE: 2-(5-Chloro-2-methoxyphenyl)-1H-benzimidazole; LC-ESI-QTOF; MS2; 150 V
DATE: 2023.11.09
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$NAME: 2-(5-Chloro-2-methoxyphenyl)-1H-benzimidazole
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₁₄H₁₁ClN₂O
CH$EXACT_MASS: 258.056
CH$SMILES: COc1ccc(cc1c2[nH]c3ccccc3n2)Cl
CH$IUPAC: InChI=1S/C14H11ClN2O/c1-18-13-7-6-9(15)8-10(13)14-16-11-4-2-3-5-12(11)17-14/h2-8H,1H3,(H,16,17)
CH$LINK: CAS 62871-15-2
CH$LINK: INCHIKEY QDVCOIQHTAYVOM-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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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 7.374 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 259.0633
MS$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$SPLASH: splash10-00fr-9000000000-6ef25ca98530aedd5aed
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  52.0228 1.4 105
  52.0351 0.7 52
  60.0041 1 75
  61.0216 0.7 52
  61.0312 0.9 67
  64.0354 0.7 52
  65.0301 0.6 45
  65.0426 2.7 202
  72.9857 0.4 30
  73.0106 1.5 112
  74.0186 13.3 999
  75.013 1.6 120
  75.0251 4.6 345
  75.0549 0.5 37
  76.0216 5.2 390
  77.0416 1.7 127
  86.0156 0.7 52
  87.0253 0.9 67
  88.0219 0.7 52
  91.0435 0.5 37
  98.0149 2.1 157
  99.0096 0.8 60
  99.0236 1.3 97
  102.0349 0.4 30
//