ACCESSION: MSBNK-Washington_State_Univ-BML01498
RECORD_TITLE: Dichlorobenzimidazole Riboside, DRB (5,6-Dichloro-1-b-D-ribofuranosylbenzimidazole); 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 0.745

CH$NAME: Dichlorobenzimidazole Riboside, DRB (5,6-Dichloro-1-b-D-ribofuranosylbenzimidazole)
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₂H₁₂Cl₂N₂O₄
CH$EXACT_MASS: 318.017412
CH$SMILES: C1=C2C(=CC(=C1Cl)Cl)N(C=N2)C3C(C(C(O3)CO)O)O
CH$IUPAC: InChI=1S/C12H12Cl2N2O4/c13-5-1-7-8(2-6(5)14)16(4-15-7)12-11(19)10(18)9(3-17)20-12/h1-2,4,9-12,17-19H,3H2
CH$LINK: CAS 53-85-0
CH$LINK: CHEMSPIDER 3053
CH$LINK: PUBCHEM CID:3165
CH$LINK: INCHIKEY XHSQDZXAVJRBMX-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID50967472

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 5.504
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 187
MS$FOCUSED_ION: PRECURSOR_M/Z 319.0247
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-000i-0900000000-5e18f9a9ea95e7412f19
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  123.994 36 42
  151.0035 112 130
  152.0136 172 200
  186.9811 860 999
  187.0213 43 50
//