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MassBank Record: MSBNK-RIKEN-PR100526

2'-Deoxyuridine 5'-monophosphate; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-

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

ACCESSION: MSBNK-RIKEN-PR100526
RECORD_TITLE: 2'-Deoxyuridine 5'-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$NAME: 2'-Deoxyuridine-5'-monophosphate
CH$NAME: dUMP
CH$NAME: 2'-Deoxy-UMP
CH$NAME: 2'-deoxyuridylic acid
CH$NAME: 2'-Deoxyuridine 5'-monophosphate
CH$COMPOUND_CLASS: Natural Product; Nucleoside; Phosphates
CH$FORMULA: C9H13N2O8P
CH$EXACT_MASS: 308.04095
CH$SMILES: O=C(C=2)NC(=O)N(C2)[C@@H](C1)O[C@H](COP(O)(O)=O)[C@@H](O)1
CH$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)/t5-,6+,8+/m0/s1
CH$LINK: CAS 964-26-1
CH$LINK: CHEMSPIDER 58574
CH$LINK: KEGG C00365
CH$LINK: KNAPSACK C00019282
CH$LINK: PUBCHEM CID:65063
CH$LINK: INCHIKEY JSRLJPSBLDHEIO-SHYZEUOFSA-N
CH$LINK: COMPTOX DTXSID20242223

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$MASS_SPECTROMETRY: DATE 2008.07.28
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 420 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD 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$FOCUSED_ION: PRECURSOR_M/Z 307.03315
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-01ta-9803000000-f0e26cbfb75f3fb7b36e
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  78.9598 1813 999
  96.9696 591.4 326
  111.0199 1139 628
  176.9954 288.2 159
  195.0059 953 525
  307.0331 1022 563
//

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