MassBank Record: MSBNK-Washington_State_Univ-BML00016
ACCESSION: MSBNK-Washington_State_Univ-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
//