MassBank Record: MSBNK-RIKEN_ReSpect-PT203570
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
//