ACCESSION: MSBNK-Washington_State_Univ-BML80840
RECORD_TITLE: Brivudine; LC-ESI-QTOF; MS; POSITIVE
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 0.522

CH$NAME: Brivudine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₁H₁₃BrN₂O₅
CH$EXACT_MASS: 332.000784
CH$SMILES: C1C(C(OC1N2C=C(C(=O)NC2=O)C=CBr)CO)O
CH$IUPAC: InChI=1S/C11H13BrN2O5/c12-2-1-6-4-14(11(18)13-10(6)17)9-3-7(16)8(5-15)19-9/h1-2,4,7-9,15-16H,3,5H2,(H,13,17,18)
CH$LINK: CAS 69304-47-8
CH$LINK: CHEMSPIDER 3071
CH$LINK: PUBCHEM CID:3183
CH$LINK: INCHIKEY ODZBBRURCPAEIQ-UHFFFAOYSA-N

AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-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 3.841
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

PK$SPLASH: splash10-0ue9-0009000000-355175e3e30cf134c191
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
333.0080765 20149 925
354.990018 21753 999
//