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MassBank Record: PS035805

Thymidylate, Deoxythymidylic acid, deoxy-TMP, Thymidylic acid, Thymidine-5'-monophosphate, Deoxythymidine 5'-phosphate, dTMP; LC-ESI-QQ; MS2

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

ACCESSION: PS035805
RECORD_TITLE: Thymidylate, Deoxythymidylic acid, deoxy-TMP, Thymidylic acid, Thymidine-5'-monophosphate, Deoxythymidine 5'-phosphate, dTMP; 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, T9758.
COMMENT: PRIMe compound in-house ID 358
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$NAME: Thymidylate
CH$NAME: Deoxythymidylic acid
CH$NAME: deoxy-TMP
CH$NAME: Thymidylic acid
CH$NAME: Thymidine-5'-monophosphate
CH$NAME: Deoxythymidine 5'-phosphate
CH$NAME: dTMP
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Nucleotide CLASS3 Thymidine phosphate
CH$FORMULA: C10H15N2O8P
CH$EXACT_MASS: 322.212
CH$SMILES: CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)O
CH$IUPAC: InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)
CH$LINK: CAS 365-07-1
CH$LINK: KEGG C00364
CH$LINK: PUBCHEM CID:9700
CH$LINK: INCHIKEY GYOZYWVXFNDGLU-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 50

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 323.28

PK$SPLASH: splash10-001i-9000000000-07e55e2cc09589796edb
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  80.0 34525.0 195
  81.0 176962.0 999
  127.0 5598.0 32
//

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