ACCESSION: MSBNK-BAFG-CSL2311109011
RECORD_TITLE: 2-(4-Chlorophenyl)benzimidazole; 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$NAME: 2-(4-Chlorophenyl)benzimidazole
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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 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$SPLASH: splash10-014r-9400000000-7022618c40b58dceb39b
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  52.0293 3.5 81
  64.0376 4.6 107
  65.0462 42.8 999
  72.9895 0.6 14
  73.015 0.6 14
  74.0197 8.9 207
  75.0294 7.7 179
  76.0238 1.1 25
  76.0361 0.7 16
  77.0446 3.8 88
  84.9892 0.8 18
  86.0203 0.9 21
  87.0259 1.5 35
  88.0238 0.5 11
  88.036 0.9 21
  89.0425 14.1 329
  90.0347 0.6 14
  90.0489 0.5 11
  91.0448 2.4 56
  92.0529 0.9 21
  98.017 0.6 14
  99.0279 1.1 25
  102.0423 0.6 14
  104.0535 0.5 11
  111.0012 0.9 21
  111.0192 0.4 9
  112.0263 0.5 11
  113.0404 5.1 119
  114.0355 1.1 25
  114.0493 0.7 16
  115.0538 1.4 32
  116.0505 0.5 11
  118.0532 0.5 11
  126.0439 0.7 16
  137.0387 3 70
  138.0478 2.5 58
  139.0533 8.4 196
  140.0503 6.8 158
  164.049 8.2 191
  165.0541 2.1 49
  166.066 1.4 32
  167.0632 0.5 11
  191.0577 1.8 42
  192.0676 1.6 37
//