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MassBank Record: BML00017

2-{2-benzimidazol-2-yl-1-[(4-methylphenyl)methyl]ethyl}benzimidazole; LC-ESI-QTOF; MS2; CE 20 ev; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: BML00017
RECORD_TITLE: 2-{2-benzimidazol-2-yl-1-[(4-methylphenyl)methyl]ethyl}benzimidazole; LC-ESI-QTOF; MS2; CE 20 ev; [M+H]+
DATE: 2016.01.19 (Created 2012.10.26)
AUTHORS: Cuthbertson DJ, Johnson SR, Lange BM, Institute of Biological Chemistry, Washington State University
LICENSE: CC BY-SA
COMMENT: relative retention time with respect to 9-anthracene Carboxylic Acid is 0.961

CH$NAME: 2-{2-benzimidazol-2-yl-1-[(4-methylphenyl)methyl]ethyl}benzimidazole
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C24H22N4
CH$EXACT_MASS: 366.184447
CH$SMILES: CC1=CC=C(C=C1)CC(CC2=NC3=CC=CC=C3N2)C4=NC5=CC=CC=C5N4
CH$IUPAC: InChI=1S/C24H22N4/c1-16-10-12-17(13-11-16)14-18(24-27-21-8-4-5-9-22(21)28-24)15-23-25-19-6-2-3-7-20(19)26-23/h2-13,18H,14-15H2,1H3,(H,25,26)(H,27,28)
CH$LINK: CHEMSPIDER 2351435
CH$LINK: PUBCHEM CID:3095741
CH$LINK: INCHIKEY GAODIMGJPXDDHA-UHFFFAOYSA-N

AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 ev
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: SCANNING m/z 100-1000
AC$CHROMATOGRAPHY: COLUMN_NAME Agilent C8 Cartridge Column 2.1X30mm 3.5 micron (guard); Agilent SB-Aq 2.1x50mm 1.8 micron (analytical)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 60 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT linear from 98A/2B at 0 min to 2A/98B at 13 min, hold 6 min at 2A/98B, reequilibration 98A/2B (5 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.6 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.064
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 367
MS$FOCUSED_ION: PRECURSOR_M/Z 367.1917
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-014i-0059000000-04a11afeea960ec79437
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  119.0601 321 53
  131.0606 66 11
  132.0718 63 10
  144.0712 77 13
  157.0743 158 26
  235.1251 164 27
  236.1269 116 19
  249.137 1800 299
  249.1839 87 14
  261.1146 414 69
  262.1201 1188 197
  262.169 60 10
  367.1898 6019 999
  367.3137 93 15
  367.3634 100 17
//

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