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MassBank Record: BML00030

2-{2-benzimidazol-2-yl-1-[(4-methylphenyl)methyl]ethyl}benzimidazole; LC-ESI-QTOF; MS2; CE 40 ev; [M+H]+

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

ACCESSION: BML00030
RECORD_TITLE: 2-{2-benzimidazol-2-yl-1-[(4-methylphenyl)methyl]ethyl}benzimidazole; 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 0.961

CH$NAME: 2-{2-benzimidazol-2-yl-1-[(4-methylphenyl)methyl]ethyl}benzimidazole
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C24H22N4
CH$EXACT_MASS: 366.184447
CH$SMILES: CC1=CC=C(C=C1)CC(CC2=NC3=CC=CC=C3N2)C4=NC5=CC=CC=C5N4
CH$IUPAC: InChI=1S/C24H22N4/c1-16-10-12-17(13-11-16)14-18(24-27-21-8-4-5-9-22(21)28-24)15-23-25-19-6-2-3-7-20(19)26-23/h2-13,18H,14-15H2,1H3,(H,25,26)(H,27,28)
CH$LINK: CHEMSPIDER 2351435
CH$LINK: PUBCHEM CID:3095741
CH$LINK: INCHIKEY GAODIMGJPXDDHA-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 7.064
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 367.1917
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-03dj-0790000000-c55396603338cfbb7826
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  105.0688 171 104
  107.0625 28 17
  115.0529 53 32
  118.05 41 25
  119.0596 443 269
  131.059 355 215
  131.0832 109 66
  132.0688 236 143
  132.0901 20 12
  133.0772 77 47
  143.0605 70 42
  144.0667 234 142
  144.0838 26 16
  145.076 299 181
  156.0655 154 93
  157.0741 634 385
  157.1138 31 19
  157.3293 20 12
  218.0797 21 13
  219.0933 104 63
  220.0948 87 53
  233.1044 46 28
  234.095 36 22
  234.1207 42 25
  235.1245 373 226
  235.16 36 22
  236.1369 29 18
  249.1388 879 533
  249.3908 22 13
  261.1116 1646 999
  261.1713 54 33
  261.2647 21 13
  261.4042 27 16
  261.656 20 12
  262.1217 200 121
//

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