ACCESSION: MSBNK-BAFG-CSL2311108971
RECORD_TITLE: N-[4-(1H-benzimidazol-2-yl)phenyl]-N,N-dimethylamine; LC-ESI-QTOF; MS2; 140 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$NAME: N-[4-(1H-benzimidazol-2-yl)phenyl]-N,N-dimethylamine
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₁₅H₁₅N₃
CH$EXACT_MASS: 237.1266
CH$SMILES: CN(C)C1=CC=C(C=C1)C2=NC3=CC=CC=C3N2
CH$IUPAC: InChI=1S/C15H15N3/c1-18(2)12-9-7-11(8-10-12)15-16-13-5-3-4-6-14(13)17-15/h3-10H,1-2H3,(H,16,17)
CH$LINK: CAS 2562-71-2
CH$LINK: INCHIKEY ZKBBGUJBGLTNEK-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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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 6.517 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 238.1339
MS$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$SPLASH: splash10-0409-9400000000-4a0973f1a74c1609af89
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  52.0271 4.2 262
  64.0345 5.7 355
  65.0456 16 999
  73.0144 1.4 87
  74.0206 9.4 586
  75.0281 7.4 462
  76.0229 4.3 268
  77.0432 4 249
  85.0084 1 62
  86.0192 3 187
  87.0266 4.4 274
  88.0214 0.9 56
  88.0325 1.3 81
  89.0423 10.2 636
  90.0355 1 62
  91.0448 2 124
  92.0512 0.8 49
  98.0173 1.5 93
  99.0129 0.5 31
  99.0217 0.5 31
  100.0207 0.4 24
  101.0407 0.5 31
  102.0355 1.7 106
  109.015 0.4 24
  110.0173 0.8 49
  111.0213 1.3 81
  112.023 1.2 74
  113.0387 5 312
  114.0358 1.6 99
  115.0442 0.5 31
  115.0562 0.6 37
  127.0373 0.7 43
  130.0391 0.5 31
  137.0395 3.6 224
  138.0407 3.4 212
  139.054 3.7 231
  140.0514 2.7 168
  143.0627 0.4 24
  163.0469 0.5 31
  164.0496 8.4 524
  165.0485 1.7 106
  166.0645 0.5 31
  167.0579 0.4 24
  191.0576 1 62
  192.0695 0.5 31
//