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MassBank Record: PS035708

dTDP, Thymidine-5'-diphosphate sodium salt, Deoxythymidine 5'-diphosphate, deoxy-TDP; LC-ESI-QQ; MS2

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

ACCESSION: PS035708
RECORD_TITLE: dTDP, Thymidine-5'-diphosphate sodium salt, Deoxythymidine 5'-diphosphate, deoxy-TDP; 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, T9375.
COMMENT: PRIMe compound in-house ID 357
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$NAME: dTDP
CH$NAME: Thymidine-5'-diphosphate sodium salt
CH$NAME: Deoxythymidine 5'-diphosphate
CH$NAME: deoxy-TDP
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Nucleotide CLASS3 Thymidine phosphate
CH$FORMULA: C10H16N2O11P2
CH$EXACT_MASS: 402.193
CH$SMILES: CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OP(=O)(O)O)O
CH$IUPAC: InChI=1S/C10H16N2O11P2/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(22-8)4-21-25(19,20)23-24(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,11,14,15)(H2,16,17,18)
CH$LINK: CAS 491-97-4
CH$LINK: KEGG C00363
CH$LINK: PUBCHEM CID:164628
CH$LINK: INCHIKEY UJLXYODCHAELLY-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 401.3

PK$SPLASH: splash10-0udi-0000900000-b4b66a07f5aa3c40a1c4
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  400.0 23299.0 106
  401.0 220509.0 999
//

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