ACCESSION: MSBNK-BAFG-CSL2311108963
RECORD_TITLE: N-[4-(1H-benzimidazol-2-yl)phenyl]-N,N-dimethylamine; 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$NAME: N-[4-(1H-benzimidazol-2-yl)phenyl]-N,N-dimethylamine
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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 6.517 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$SPLASH: splash10-00ko-5900000000-3e94827d244e2c828b4f
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  41.0426 0.8 11
  52.0285 4.3 62
  64.0381 15.5 225
  65.0462 68.8 999
  74.02 1.6 23
  75.028 5.3 76
  76.0223 1.6 23
  76.0344 2.5 36
  77.0445 19.2 278
  78.038 1 14
  78.0526 0.8 11
  87.0293 0.9 13
  89.0424 29.2 423
  90.0462 11 159
  91.0438 11.1 161
  92.0527 12.5 181
  101.0413 1.3 18
  102.036 9.6 139
  103.0436 1.7 24
  104.0514 5.1 74
  113.0391 5.8 84
  114.0421 2.7 39
  115.0542 6.7 97
  116.0503 2.9 42
  117.057 1.5 21
  118.0539 3.3 47
  119.0617 0.9 13
  127.0563 2.4 34
  128.0507 1.9 27
  129.0463 2.8 40
  130.0411 1.8 26
  131.0611 0.7 10
  137.0405 2.1 30
  138.0462 7.3 105
  139.0556 33.6 487
  140.0504 24.8 360
  141.0568 1.2 17
  143.062 6.5 94
  150.0456 0.7 10
  152.0514 1.1 15
  153.0447 1.4 20
  154.0643 1.8 26
  155.062 0.8 11
  164.0497 23.8 345
  165.0558 11.6 168
  166.0656 25.5 370
  167.069 11.6 168
  168.0714 2.6 37
  179.0608 1.4 20
  181.076 0.9 13
  190.0508 0.8 11
  191.0606 15.4 223
  192.0683 54.4 789
  193.0758 35.6 516
  194.0833 3.2 46
  205.08 0.7 10
  206.0739 0.8 11
//