MassBank Record: BML00016

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1-(2,3-dibenzimidazol-2-ylpropyl)-2-methoxybenzene; LC-ESI-QTOF; MS2; CE 20 ev; [M+H]+

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

ACCESSION: BML00016
RECORD_TITLE: 1-(2,3-dibenzimidazol-2-ylpropyl)-2-methoxybenzene; 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 0.913

CH$NAME: 1-(2,3-dibenzimidazol-2-ylpropyl)-2-methoxybenzene
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C24H22N4O
CH$EXACT_MASS: 382.179361
CH$SMILES: COC1=CC=CC=C1CC(CC2=NC3=CC=CC=C3N2)C4=NC5=CC=CC=C5N4
CH$IUPAC: InChI=1S/C24H22N4O/c1-29-22-13-7-2-8-16(22)14-17(24-27-20-11-5-6-12-21(20)28-24)15-23-25-18-9-3-4-10-19(18)26-23/h2-13,17H,14-15H2,1H3,(H,25,26)(H,27,28)
CH$LINK: CHEMSPIDER 2181687
CH$LINK: PUBCHEM CID:2907920
CH$LINK: INCHIKEY FQFJIJMMCVBRBL-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 6.711
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 383
MS$FOCUSED_ION: PRECURSOR_M/Z 383.1867
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-001i-0049000000-1a06027d367c24cf9a90
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  119.0595 176 24
  121.0623 83 12
  132.0671 88 12
  157.0772 105 15
  219.0895 102 14
  233.1059 148 21
  251.1212 121 17
  261.1123 620 86
  262.1214 937 130
  265.1324 1567 218
  383.1858 7181 999
  383.2715 167 23
  383.3209 86 12
  383.3654 125 17
//