MassBank Record: BML80113



 1-(2,3-dibenzimidazol-2-ylpropyl)-2-methoxybenzene; LC-APCI-QTOF; MS; NEGATIVE 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BML80113
RECORD_TITLE: 1-(2,3-dibenzimidazol-2-ylpropyl)-2-methoxybenzene; LC-APCI-QTOF; MS; NEGATIVE
DATE: 2016.01.19 (2012.10.26)
AUTHORS: Cuthbertson DJInstitute of Biological Chemistry, Washington State University, Johnson SRInstitute of Biological Chemistry, Washington State University, Lange BMInstitute of Biological Chemistry, Washington State University, Institute of Biological Chemistry, Washington State University
LICENSE: CC BY-SA
COMMENT: relative retention time with respect to 9-anthracene Carboxylic Acid is 0.921

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$INSTRUMENT_TYPE: LC-APCI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$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$CHROMATOGRAPHY: RETENTION_TIME 6.771 AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid
PK$SPLASH: splash10-001i-0009300000-fc2e46c66e62b80041a7 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 381.1721235 15659181 999 417.148802 6719406 429 //

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