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MassBank Record: PS015101

dUMP, 2'-Deoxy-UMP, 2'-deoxyuridylic acid, 2'-Deoxyuridine-5'-monophosphate disodium salt; LC-ESI-QQ; MS2

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

ACCESSION: PS015101
RECORD_TITLE: dUMP, 2'-Deoxy-UMP, 2'-deoxyuridylic acid, 2'-Deoxyuridine-5'-monophosphate disodium salt; LC-ESI-QQ; MS2
DATE: 2009.02.09
AUTHORS: Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
LICENSE: CC-BY-NC
COPYRIGHT: Copyright(C) 2008 Plant Science Center, RIKEN
PUBLICATION: Sawada, Y.; Akiyama, K.; Sakata, A.; Kuwahara, A.; Otsuki, H.; Sakurai, T.; Saito, K.; Hirai, M. Y. Widely Targeted Metabolomics Based on Large-Scale MS/MS Data for Elucidating Metabolite Accumulation Patterns in Plants. Plant and Cell Physiology 2008, 50 (1), 37–47. DOI:10.1093/pcp/pcn183
COMMENT: Build 5
COMMENT: Data acquisition and generation is financially supported in part by CREST/JST.
COMMENT: Source compound SIGMA, D3876.
COMMENT: PRIMe compound in-house ID 151
COMMENT: This spectra was automatically generated from the raw data without manual curation of data quality.
COMMENT: The spectral data and services are available to the research and academic community only.
COMMENT: All users must cite follwing literature in publication(s).

CH$NAME: dUMP
CH$NAME: 2'-Deoxy-UMP
CH$NAME: 2'-deoxyuridylic acid
CH$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$LINK: KEGG C00365
CH$LINK: PUBCHEM CID:65063
CH$LINK: INCHIKEY JSRLJPSBLDHEIO-UHFFFAOYSA-N

AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 309.26

PK$SPLASH: splash10-001i-9503000000-a33f2faca1ea94c38f98
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  80.0 13249.0 256
  81.0 51608.0 999
  179.0 7433.0 144
  193.0 11695.0 226
  196.0 6605.0 128
  197.0 10869.0 210
  308.0 5351.0 104
  309.0 22997.0 445
//

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