ACCESSION: MSBNK-Washington_State_Univ-BML00029
RECORD_TITLE: 1-(2,3-dibenzimidazol-2-ylpropyl)-2-methoxybenzene; LC-ESI-QTOF; MS2; CE 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 ev
AC$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$FOCUSED_ION: BASE_PEAK 261
MS$FOCUSED_ION: PRECURSOR_M/Z 383.1867
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-03di-0490000000-7da1fd99825d562b23d2
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  107.0549 28 10
  107.0607 23 8
  118.0483 33 12
  119.0591 445 160
  121.0628 241 87
  131.0599 160 58
  132.0673 818 295
  132.1025 45 16
  133.0736 114 41
  143.0596 104 38
  144.0668 381 137
  145.0758 235 85
  157.0749 366 132
  159.0937 21 8
  219.0898 273 98
  221.107 280 101
  221.1395 31 11
  222.1139 22 8
  223.1202 65 23
  232.101 26 9
  233.1071 625 225
  233.1441 34 12
  234.0911 30 11
  235.0887 171 62
  236.1062 35 13
  237.094 75 27
  247.0902 34 12
  249.0923 42 15
  249.106 57 21
  250.117 24 9
  251.1186 104 38
  261.113 2770 999
  261.1554 97 35
  261.1807 43 16
  261.1973 22 8
  261.26 39 14
  261.4837 20 7
  262.1204 464 167
  262.1339 22 8
  262.1619 22 8
  265.1324 791 285
  265.1764 29 10
  265.19 29 10
  383.1955 24 9
//