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MassBank Record: MSBNK-RIKEN_ReSpect-PS035503

Dthyd, 5-Methyldeoxyurindine, Thymine-2'-deoxyriboside, 1-(2-Deoxy-beta-D-ribofuranosyl)-5-methyluracil, Thymidine, 5-Methyldeoxyuridine, 2'-Deoxythymidine, 1-(2-Deoxy-beta-D-ribofuranosyl)thymine, dT, dThd; LC-ESI-QQ; MS2

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

ACCESSION: MSBNK-RIKEN_ReSpect-PS035503
RECORD_TITLE: Dthyd, 5-Methyldeoxyurindine, Thymine-2'-deoxyriboside, 1-(2-Deoxy-beta-D-ribofuranosyl)-5-methyluracil, Thymidine, 5-Methyldeoxyuridine, 2'-Deoxythymidine, 1-(2-Deoxy-beta-D-ribofuranosyl)thymine, dT, dThd; 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, T1895.
COMMENT: PRIMe compound in-house ID 355
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$NAME: Dthyd
CH$NAME: 5-Methyldeoxyurindine
CH$NAME: Thymine-2'-deoxyriboside
CH$NAME: 1-(2-Deoxy-beta-D-ribofuranosyl)-5-methyluracil
CH$NAME: Thymidine
CH$NAME: 5-Methyldeoxyuridine
CH$NAME: 2'-Deoxythymidine
CH$NAME: 1-(2-Deoxy-beta-D-ribofuranosyl)thymine
CH$NAME: dT
CH$NAME: dThd
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Nucleoside CLASS3 Thymidine
CH$FORMULA: C10H14N2O5
CH$EXACT_MASS: 242.231
CH$SMILES: CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)O
CH$IUPAC: InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)
CH$LINK: CAS 50-89-5
CH$LINK: KEGG C00214
CH$LINK: PUBCHEM CID:5789
CH$LINK: INCHIKEY IQFYYKKMVGJFEH-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 30

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 243.27

PK$SPLASH: splash10-004i-1900000000-96cc50cdb6d15a705a54
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  43.0 7291.0 74
  69.0 3575.0 36
  98.0 4981.0 50
  116.0 4079.0 41
  117.0 6548.0 66
  126.0 17537.0 178
  127.0 98675.0 999
//

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