ACCESSION: MSBNK-BAFG-CSL2311108965
RECORD_TITLE: N-[4-(1H-benzimidazol-2-yl)phenyl]-N,N-dimethylamine; 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$NAME: N-[4-(1H-benzimidazol-2-yl)phenyl]-N,N-dimethylamine
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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 6.517 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$SPLASH: splash10-03y3-8900000000-b577d040ad4c1be99525
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  52.0259 3.2 99
  52.0339 1.9 59
  64.0368 8.2 255
  65.0457 32 999
  66.044 0.6 18
  73.0105 0.4 12
  74.0213 5.1 159
  75.0278 6.9 215
  76.0224 5.9 184
  77.0438 10.4 324
  78.0422 1.1 34
  86.0208 1.6 49
  87.0263 2.9 90
  88.0211 1 31
  88.0332 2.5 78
  89.0425 19.7 615
  90.0393 2.7 84
  91.0454 4.4 137
  92.0533 3.7 115
  98.0178 0.8 24
  99.0248 0.7 21
  100.0217 0.6 18
  101.0401 1.2 37
  102.0353 6.1 190
  103.0426 1.2 37
  104.0527 0.9 28
  111.0226 0.7 21
  112.0187 0.6 18
  113.0406 8.3 259
  114.0364 2.6 81
  114.0489 0.7 21
  115.0544 4.1 127
  116.0498 1.4 43
  118.052 1.5 46
  125.0365 0.5 15
  126.0425 1.5 46
  127.0516 1.1 34
  128.0499 0.8 24
  129.0443 0.7 21
  130.0426 0.5 15
  137.0392 5.3 165
  138.0464 5.1 159
  139.055 15.2 474
  140.0511 11.5 359
  141.0513 0.5 15
  142.0516 0.9 28
  143.0587 2 62
  152.047 0.5 15
  153.0487 0.5 15
  163.0431 1.6 49
  164.0503 20.6 643
  165.0495 6.3 196
  166.0648 4.1 127
  167.0703 1.3 40
  189.0472 0.7 21
  190.0517 1.1 34
  191.0594 6.6 206
  192.0684 8.5 265
  193.0658 0.6 18
  193.0812 0.4 12
//