ACCESSION: MSBNK-BAFG-CSL2311108961
RECORD_TITLE: N-[4-(1H-benzimidazol-2-yl)phenyl]-N,N-dimethylamine; 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$NAME: N-[4-(1H-benzimidazol-2-yl)phenyl]-N,N-dimethylamine
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 6.517 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$SPLASH: splash10-00kf-3900000000-85458b5d04a95af5e0d5
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  52.0293 3 25
  64.0384 18.6 158
  65.0461 88.5 753
  66.0516 1.2 10
  74.0203 1.2 10
  75.0282 4.6 39
  76.0232 1.3 11
  77.0443 19.5 166
  78.048 2 17
  89.0425 31.1 264
  90.0496 14.9 126
  91.0444 17.7 150
  92.0528 19.9 169
  102.0364 9.9 84
  103.0454 3.3 28
  104.051 8.4 71
  113.0417 3.2 27
  114.045 1.9 16
  115.0548 6.8 57
  116.0508 3.8 32
  117.0568 2 17
  118.0535 4 34
  119.0642 1.2 10
  127.0559 3 25
  128.052 2.6 22
  129.0448 5.9 50
  130.0445 2 17
  131.0604 1.3 11
  138.048 6.2 52
  139.0554 39 332
  140.0507 29.4 250
  141.0601 1.7 14
  142.0591 1.3 11
  143.0613 10 85
  145.0784 1.6 13
  152.0479 1.7 14
  153.0558 1.3 11
  154.0679 4.1 34
  155.0634 1.4 11
  164.0497 18.2 155
  165.0576 11.2 95
  166.0661 53.1 452
  167.0714 23.1 196
  168.0699 6.8 57
  179.0623 2.3 19
  181.0757 1.8 15
  191.0614 13.8 117
  192.0689 89.3 760
  193.077 117.3 999
  194.085 19.7 167
  205.0758 1.3 11
  206.0732 1.3 11
  220.0869 1.3 11
//