ACCESSION: MSBNK-RIKEN_ReSpect-PT201510
RECORD_TITLE: dUMP, [(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate, 2'-deoxyuridylic acid, 2'-Deoxy-UMP, 2'-Deoxyuridine-5'-monophosphate disodium salt; 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$NAME: dUMP
CH$NAME: [(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CH$NAME: 2'-deoxyuridylic acid
CH$NAME: 2'-Deoxy-UMP
CH$NAME: 2'-Deoxyuridine-5'-monophosphate disodium salt
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Nucleotide CLASS3 Uridine phosphate
CH$FORMULA: C₉H₁₃N₂O₈P
CH$EXACT_MASS: 308.185
CH$SMILES: C1C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(O)O)O
CH$IUPAC: InChI=1S/C9H13N2O8P/c12-5-3-8(11-2-1-7(13)10-9(11)14)19-6(5)4-18-20(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,17)
CH$LINK: CAS 964-26-1
CH$LINK: INCHIKEY JSRLJPSBLDHEIO-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 307.03315

PK$SPLASH: splash10-01ta-9803000000-f0e26cbfb75f3fb7b36e
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  78.9598 1813.0 999
  96.9696 591.4 326
  111.0199 1139.0 628
  176.9954 288.2 159
  195.0059 953.0 525
  307.0331 1022.0 563
//