ACCESSION: MSBNK-RIKEN_ReSpect-PS015208
RECORD_TITLE: 2'-Deoxyuridine-5'-triphosphate sodium salt, 2'-deoxy-UTP, dUTP; 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, D4001.
COMMENT: PRIMe compound in-house ID 152
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$NAME: 2'-Deoxyuridine-5'-triphosphate sodium salt
CH$NAME: 2'-deoxy-UTP
CH$NAME: dUTP
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Nucleotide CLASS3 Uridine phosphate
CH$FORMULA: C₉H₁₅N₂O₁₄P₃
CH$EXACT_MASS: 468.147
CH$SMILES: C1C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
CH$IUPAC: InChI=1S/C9H15N2O14P3/c12-5-3-8(11-2-1-7(13)10-9(11)14)23-6(5)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,18,19)(H,20,21)(H,10,13,14)(H2,15,16,17)
CH$LINK: CAS 1173-82-6
CH$LINK: KEGG C00460
CH$LINK: PUBCHEM CID:65070
CH$LINK: INCHIKEY AHCYMLUZIRLXAA-UHFFFAOYSA-N

AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 467.27

PK$SPLASH: splash10-014i-0000900000-289d6b2de5804a5ad05f
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  466.0 19536.0 241
  467.0 80819.0 999
  468.0 4301.0 53
//