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MassBank Record: MSBNK-RIKEN_ReSpect-PT203580

Thymidylate, Deoxythymidylic acid, deoxy-TMP, [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate, Thymidylic acid, Thymidine-5'-monophosphate, Deoxythymidine 5'-phosphate, dTMP; LC-ESI-QTOF; MS2

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

ACCESSION: MSBNK-RIKEN_ReSpect-PT203580
RECORD_TITLE: Thymidylate, Deoxythymidylic acid, deoxy-TMP, [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate, Thymidylic acid, Thymidine-5'-monophosphate, Deoxythymidine 5'-phosphate, dTMP; 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$NAME: Thymidylate
CH$NAME: Deoxythymidylic acid
CH$NAME: deoxy-TMP
CH$NAME: [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CH$NAME: Thymidylic acid
CH$NAME: Thymidine-5'-monophosphate
CH$NAME: Deoxythymidine 5'-phosphate
CH$NAME: dTMP
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Nucleotide CLASS3 Thymidine phosphate
CH$FORMULA: C10H15N2O8P
CH$EXACT_MASS: 322.212
CH$SMILES: CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)O
CH$IUPAC: InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)
CH$LINK: CAS 365-07-1
CH$LINK: INCHIKEY GYOZYWVXFNDGLU-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 321.0488

PK$SPLASH: splash10-004i-9703000000-452b674ca61adb40209b
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  78.9601 4132.0 999
  96.9703 1110.0 268
  125.036 1848.0 447
  176.9962 598.9 145
  195.0067 1747.0 422
  321.0488 2316.0 560
//

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