ACCESSION: MSBNK-RIKEN_ReSpect-PS036107
RECORD_TITLE: 2,4-Dihydroxy-5-methylpyrimidine, T, 5-Methyluracil, Thymine, 5-Methylpyrimidine-2,4-diol; 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, T0376.
COMMENT: PRIMe compound in-house ID 361
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$NAME: 2,4-Dihydroxy-5-methylpyrimidine
CH$NAME: T
CH$NAME: 5-Methyluracil
CH$NAME: Thymine
CH$NAME: 5-Methylpyrimidine-2,4-diol
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Other CLASS3 Thymine
CH$FORMULA: C₅H₆N₂O₂
CH$EXACT_MASS: 126.115
CH$SMILES: CC1=CNC(=O)NC1=O
CH$IUPAC: InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)
CH$LINK: CAS 65-71-4
CH$LINK: KEGG C00178
CH$LINK: PUBCHEM CID:1135
CH$LINK: INCHIKEY RWQNBRDOKXIBIV-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 125.06

PK$SPLASH: splash10-004i-0900000000-977fd62744dd977d9842
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
124.0 12537.0 94
125.0 133735.0 999
//