ACCESSION: MSBNK-BAFG-CSL2311109302
RECORD_TITLE: 2-p-Tolyl-1H-benzoimidazole; 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$NAME: 2-p-Tolyl-1H-benzoimidazole
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₁₄H₁₂N₂
CH$EXACT_MASS: 208.1
CH$SMILES: CC1=CC=C(C=C1)C2=NC3=CC=CC=C3N2
CH$IUPAC: InChI=1S/C14H12N2/c1-10-6-8-11(9-7-10)14-15-12-4-2-3-5-13(12)16-14/h2-9H,1H3,(H,15,16)
CH$LINK: CAS 120-03-6
CH$LINK: INCHIKEY YJSWQFYMPODDTQ-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 6.061 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 209.1073
MS$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$SPLASH: splash10-014i-9100000000-56a7671e69d473369387
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  52.0289 4.5 211
  64.0359 2.3 107
  65.0455 21.3 999
  73.0114 0.6 28
  74.0208 4.9 229
  75.0263 2.8 131
  76.0227 1.2 56
  76.0358 1.1 51
  77.0436 3.7 173
  85.0153 0.5 23
  86.0178 1.7 79
  87.0267 1.9 89
  88.0215 0.5 23
  88.0366 0.6 28
  89.0424 4.2 196
  90.0409 0.4 18
  91.044 0.7 32
  98.0156 1 46
  99.0261 0.6 28
  100.0196 0.4 18
  102.0437 0.9 42
  111.0212 0.6 28
  113.0411 1.3 60
  114.0345 0.7 32
  126.043 0.5 23
  137.0379 1.2 56
  138.0338 0.4 18
  139.0539 0.7 32
  140.0522 0.9 42
  150.0483 1.5 70
  151.0494 0.5 23
  164.0549 0.4 18
//