ACCESSION: MSBNK-RIKEN-PR100205
RECORD_TITLE: Thymidine-3',5'-cyclic monophosphate; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+
DATE: 2016.01.19 (Created 2009.09.10, 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$NAME: Thymidine-3',5'-cyclic monophosphate
CH$NAME: cdTMP
CH$NAME: 3',5'-Cyclic deoxy-TMP
CH$NAME: Deoxythymidine-3',5'-cyclic monophosphate
CH$COMPOUND_CLASS: Thymidine
CH$FORMULA: C₁₀H₁₃N₂O₇P
CH$EXACT_MASS: 304.04604
CH$SMILES: O=C(N3)C(C)=CN(C(=O)3)C(O1)CC([H])(O2)C([H])(COP(O)(=O)2)1
CH$IUPAC: InChI=1S/C10H13N2O7P/c1-5-3-12(10(14)11-9(5)13)8-2-6-7(18-8)4-17-20(15,16)19-6/h3,6-8H,2,4H2,1H3,(H,15,16)(H,11,13,14)/t6-,7+,8+/m0/s1
CH$LINK: CAS 6453-60-7
CH$LINK: CHEMSPIDER 5265
CH$LINK: PUBCHEM CID:5464
CH$LINK: INCHIKEY QSJFDOVQWZVUQG-XLPZGREQSA-N
CH$LINK: COMPTOX DTXSID80214800

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DATE 2008.07.25
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 420 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SCANNING 1.0 sec/scan (m/z = 50-1000)
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$FOCUSED_ION: PRECURSOR_M/Z 305.05384
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-001i-9202000000-560f24a8b97195adc67e
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  81.0338 288.4 999
  127.0508 95.38 330
  305.0538 85.15 295
//