ACCESSION: MSBNK-RIKEN_ReSpect-PT203570
RECORD_TITLE: Thymidine-5'-diphosphate sodium salt, dTDP, [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate, Deoxythymidine 5'-diphosphate, deoxy-TDP; LC-ESI-QTOF; MS2
DATE: 2008.07.28
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2009 Plant Science Center, RIKEN
COMMENT: Build 1 2009/06/24
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: Thymidine-5'-diphosphate sodium salt
CH$NAME: dTDP
CH$NAME: [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate
CH$NAME: Deoxythymidine 5'-diphosphate
CH$NAME: deoxy-TDP
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Nucleotide CLASS3 Thymidine phosphate
CH$FORMULA: C₁₀H₁₆N₂O₁₁P₂
CH$EXACT_MASS: 402.193
CH$SMILES: CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OP(=O)(O)O)O
CH$IUPAC: InChI=1S/C10H16N2O11P2/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(22-8)4-21-25(19,20)23-24(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,11,14,15)(H2,16,17,18)
CH$LINK: CAS 491-97-4
CH$LINK: INCHIKEY UJLXYODCHAELLY-UHFFFAOYSA-N

AC$INSTRUMENT: Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-45 V
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 401.01513

PK$SPLASH: splash10-0kdi-9720700000-003f87d03143415a6bf9
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  78.9596 133.9 999
  96.9692 14.57 109
  125.0353 8.652 65
  135.0469 6.941 52
  158.9247 84.14 628
  176.9341 9.396 70
  176.9955 10.23 76
  256.9636 16.48 123
  274.9724 22.13 165
  383.0056 14.55 109
  401.0151 125.0 933
//