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MassBank Record: PS035907

Deoxythymidine 5'-triphosphate, Deoxythymidine triphosphate, TTP, Thymidine-5'-triphosphate sodium salt, dTTP, deoxy-TTP; LC-ESI-QQ; MS2

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

ACCESSION: PS035907
RECORD_TITLE: Deoxythymidine 5'-triphosphate, Deoxythymidine triphosphate, TTP, Thymidine-5'-triphosphate sodium salt, dTTP, deoxy-TTP; 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, T0251.
COMMENT: PRIMe compound in-house ID 359
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$NAME: Deoxythymidine 5'-triphosphate
CH$NAME: Deoxythymidine triphosphate
CH$NAME: TTP
CH$NAME: Thymidine-5'-triphosphate sodium salt
CH$NAME: dTTP
CH$NAME: deoxy-TTP
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Nucleotide CLASS3 Thymidine phosphate
CH$FORMULA: C10H17N2O14P3
CH$EXACT_MASS: 482.174
CH$SMILES: CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
CH$IUPAC: InChI=1S/C10H17N2O14P3/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(24-8)4-23-28(19,20)26-29(21,22)25-27(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,21,22)(H,11,14,15)(H2,16,17,18)
CH$LINK: CAS 365-08-2
CH$LINK: KEGG C00459
CH$LINK: PUBCHEM CID:64968
CH$LINK: INCHIKEY NHVNXKFIZYSCEB-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 10

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 481.29

PK$SPLASH: splash10-001i-0000900000-94db9fd618328da1f2ed
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  480.0 8024.0 66
  481.0 121513.0 999
  482.0 18203.0 150
//

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