ACCESSION: MSBNK-RIKEN-PR100611
RECORD_TITLE: Thymidine-5'-monophosphate; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (Created 2010.06.21, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: Thymidine-5'-monophosphate
CH$NAME: dTMP
CH$NAME: deoxy-TMP
CH$NAME: Deoxythymidine 5'-phosphate
CH$NAME: Deoxythymidylic acid
CH$NAME: Thymidylic acid
CH$NAME: Thymidylate
CH$COMPOUND_CLASS: Natural Product; Nucleoside; Phosphates
CH$FORMULA: C₁₀H₁₅N₂O₈P
CH$EXACT_MASS: 322.05660
CH$SMILES: O=C(N2)C(C)=CN(C(=O)2)[C@@H](C1)O[C@H](COP(O)(O)=O)[C@@H](O)1
CH$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)/t6-,7+,8+/m0/s1
CH$LINK: CAS 365-07-1
CH$LINK: CHEMSPIDER 9319
CH$LINK: KAPPAVIEW KPC00492
CH$LINK: KEGG C00364
CH$LINK: KNAPSACK C00019637
CH$LINK: PUBCHEM CID:9700
CH$LINK: INCHIKEY GYOZYWVXFNDGLU-XLPZGREQSA-N
CH$LINK: COMPTOX DTXSID60904171

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 321.0488
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-004i-9703000000-452b674ca61adb40209b
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  78.9601 4132 999
  96.9703 1110 268
  125.0360 1848 447
  176.9962 598.9 145
  195.0067 1747 422
  321.0488 2316 560
//