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MassBank Record: BML00004

2-{2-benzimidazol-2-yl-1-[(4-methylphenyl)methyl]ethyl}benzimidazole; LC-ESI-QTOF; MS2; CE 10 ev; [M+H]+

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

ACCESSION: BML00004
RECORD_TITLE: 2-{2-benzimidazol-2-yl-1-[(4-methylphenyl)methyl]ethyl}benzimidazole; LC-ESI-QTOF; MS2; CE 10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 ev
AC$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$SPLASH: splash10-014i-0009000000-70121aca0ddab7dc5898
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  249.1365 317 41
  261.1118 108 14
  262.118 238 31
  367.1912 7710 999
  367.2473 134 17
  367.2746 241 31
  367.3663 124 16
//

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