ACCESSION: MSBNK-BAFG-CSL2311108962
RECORD_TITLE: N-[4-(1H-benzimidazol-2-yl)phenyl]-N,N-dimethylamine; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-02tl-6900000000-0aebd9f603e406d8b9d5
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
  41.0415 1 19
  52.0278 4.3 83
  60.0057 1.2 23
  64.0383 13.8 269
  65.0461 51.2 999
  66.0507 0.6 11
  74.0214 4.3 83
  75.028 7.5 146
  76.0241 5.2 101
  77.0439 16.9 329
  78.0413 1.1 21
  86.0194 1 19
  87.0254 2.2 42
  88.0359 2.1 40
  89.0422 27.4 534
  90.0426 6.9 134
  91.0441 7.9 154
  92.0523 7.2 140
  98.0192 0.9 17
  99.0228 0.9 17
  101.0407 1.3 25
  102.036 9.2 179
  103.0429 1.9 37
  104.0511 2.4 46
  112.0326 0.6 11
  113.0402 8.1 158
  114.0396 3.3 64
  115.0545 6.2 120
  116.0498 2.8 54
  117.0555 1.1 21
  118.0542 2.3 44
  119.0616 0.6 11
  125.0407 0.7 13
  126.0457 1.5 29
  127.0509 1.3 25
  128.0526 1.5 29
  129.044 2.3 44
  130.0399 1.7 33
  137.0404 5.7 111
  138.0448 8.5 165
  139.0549 26.2 511
  140.0502 20.3 396
  141.0536 0.8 15
  142.0526 1.2 23
  143.061 4 78
  150.0459 0.8 15
  152.0469 1.1 21
  153.0475 1.1 21
  154.0653 0.6 11
  163.0406 0.8 15
  164.0496 28.5 556
  165.0571 12.1 236
  166.0643 13.7 267
  167.0696 5.8 113
  168.0676 1.2 23
  179.0591 0.6 11
  190.0546 1.7 33
  191.0593 11.7 228
  192.0675 27.6 538
  193.0752 8.4 163
  194.0797 0.7 13
//