ACCESSION: MSBNK-BAFG-CSL2311109014
RECORD_TITLE: 2-(4-Chlorophenyl)benzimidazole; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-01pc-6900000000-6c0120ddc9ee3749076f
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  52.0278 2.8 162
  64.0381 7.4 429
  74.0199 6.6 383
  75.0266 7.3 423
  76.0248 1.5 87
  77.0439 6.3 365
  87.0281 0.9 52
  88.0343 1.1 63
  89.043 17.2 999
  90.0458 3.9 226
  91.0447 3.8 220
  92.0521 2.8 162
  102.0391 1.1 63
  104.0516 1.1 63
  111.0017 2.1 121
  113.0387 4.1 238
  114.046 1.1 63
  115.0553 3.5 203
  116.0495 0.9 52
  118.0537 1 58
  126.0474 0.9 52
  127.0536 0.8 46
  137.0385 1.9 110
  138.0483 4.3 249
  139.055 14.8 859
  140.0501 10.6 615
  164.0492 11.7 679
  165.0565 3.7 214
  166.0669 5 290
  167.0731 1.3 75
  191.0587 4 232
  192.0678 7.8 453
  193.0771 1.9 110
//