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MassBank Record: BML00041

1-(2,3-dibenzimidazol-2-ylpropyl)-2-methoxybenzene; LC-ESI-QTOF; MS2; CE 10 ev; [M-H]-

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

ACCESSION: BML00041
RECORD_TITLE: 1-(2,3-dibenzimidazol-2-ylpropyl)-2-methoxybenzene; 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 0.915

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 NEGATIVE
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 6.709
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 381
MS$FOCUSED_ION: PRECURSOR_M/Z 381.1721
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-00lr-0179000000-ebae401d9501ba484796
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  101.111 27 21
  131.0608 86 67
  135.0611 27 21
  174.1138 39 31
  217.0031 792 620
  217.0544 41 32
  273.6739 22 17
  279.0638 72 56
  299.0085 174 136
  321.5304 23 18
  342.6186 24 19
  357.0934 26 20
  381.0271 24 19
  381.1718 1276 999
//

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