MassBank Record: BML81087

Home Search Record Index Data Privacy Imprint


Dichlorobenzimidazole Riboside, DRB (5,6-Dichloro-1-b-D-ribofuranosylbenzimidazole); LC-APCI-QTOF; MS; POSITIVE
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n
metabolomics-usi visualisation

ACCESSION: BML81087
RECORD_TITLE: Dichlorobenzimidazole Riboside, DRB (5,6-Dichloro-1-b-D-ribofuranosylbenzimidazole); LC-APCI-QTOF; MS; POSITIVE
DATE: 2016.01.19 (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 0.751

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$INSTRUMENT_TYPE: LC-APCI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$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$CHROMATOGRAPHY: RETENTION_TIME 5.574 AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid
PK$SPLASH: splash10-014i-0009000000-308f1cc03580c5406d51 PK$NUM_PEAK: 1 PK$PEAK: m/z int. rel.int. 319.0246765 195767 999 //