MassBank Record: BML80467

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5'-Deoxythymidine; LC-APCI-QTOF; MS; POSITIVE

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

ACCESSION: BML80467
RECORD_TITLE: 5'-Deoxythymidine; LC-APCI-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 0.399

CH$NAME: 5'-Deoxythymidine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C10H14N2O4
CH$EXACT_MASS: 226.095357000000007019480108283460140228271484375
CH$SMILES: C[C@@H]1[C@H](C[C@@H](O1)N2C=C(C(=O)NC2=O)C)O
CH$IUPAC: InChI=1S/C10H14N2O4/c1-5-4-12(10(15)11-9(5)14)8-3-7(13)6(2)16-8/h4,6-8,13H,3H2,1-2H3,(H,11,14,15)/t6-,7+,8-/m1/s1
CH$LINK: CAS 3458-14-8
CH$LINK: CHEMSPIDER 58629
CH$LINK: COMPTOX DTXSID70188127
CH$LINK: INCHIKEY UGUILUGCFSCUKR-GJMOJQLCSA-N
CH$LINK: PUBCHEM CID:65120

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 2.953
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

PK$SPLASH: splash10-004i-0090000000-9e0d4da399400ef53bb9
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
  227.1026765 15512 999
//