MassBank Record: MSBNK-Washington_State_Univ-BML00049
ACCESSION: MSBNK-Washington_State_Univ-BML00049
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 0.915
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 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$CHROMATOGRAPHY: RETENTION_TIME 6.709
AC$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$SPLASH: splash10-001i-0389000000-8a84d35feabc1d920cda
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
131.0615 570 378
131.0932 38 25
173.0117 57 38
202.944 78 52
217.003 971 643
217.0329 38 25
217.0772 46 30
235.0799 54 36
249.1 56 37
259.0984 186 123
259.125 50 33
349.1388 57 38
349.5566 44 29
381.1703 1508 999
//
system version 2.2.8-SNAPSHOT