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MassBank Record: BML01032

Thymidine; LC-ESI-QTOF; MS2; CE 10 ev; [M-H]-

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

ACCESSION: BML01032
RECORD_TITLE: Thymidine; LC-ESI-QTOF; MS2; CE 10 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 0.211

CH$NAME: Thymidine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C10H14N2O5
CH$EXACT_MASS: 242.090272
CH$SMILES: CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)O
CH$IUPAC: InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)
CH$LINK: CAS 50-89-5
CH$LINK: CHEMSPIDER 1102
CH$LINK: PUBCHEM CID:1134
CH$LINK: INCHIKEY IQFYYKKMVGJFEH-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID20936337

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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 ev
AC$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 1.554
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 241
MS$FOCUSED_ION: PRECURSOR_M/Z 241.0830
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0006-0390000000-bf88f08fb47f9d5612dc
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  104.4793 26 20
  108.047 28 21
  125.0353 107 81
  150.0542 34 26
  151.0504 317 240
  168.0657 26 20
  240.8697 25 19
  241.0822 1319 999
//

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