ACCESSION: MSBNK-Washington_State_Univ-BML80448
RECORD_TITLE: 5,6-Dihydrothymidine; LC-APCI-QTOF; MS; NEGATIVE
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 0.064

CH$NAME: 5,6-Dihydrothymidine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₀H₁₆N₂O₅
CH$EXACT_MASS: 244.105922
CH$SMILES: CC1CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)O
CH$IUPAC: InChI=1S/C10H16N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h5-8,13-14H,2-4H2,1H3,(H,11,15,16)/t5?,6-,7+,8+/m0/s1
CH$LINK: CAS 5627-00-9
CH$LINK: CHEMSPIDER 144932
CH$LINK: PUBCHEM CID:165328
CH$LINK: INCHIKEY FEYHMSUYKIMUAL-UNYLCCJPSA-N

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 NEGATIVE
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 0.477
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

PK$SPLASH: splash10-0006-0090000000-b4980e789799b2178b2b
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
243.0986235 20670 999
//