ACCESSION: MSBNK-RIKEN_ReSpect-PS003502
RECORD_TITLE: 4-Amino-2-hydroxy-5-methylpyrimidine Hydrochloride, 5-Methylcytosine hydrochloride; 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, M6751.
COMMENT: PRIMe compound in-house ID 35
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$NAME: 4-Amino-2-hydroxy-5-methylpyrimidine Hydrochloride
CH$NAME: 5-Methylcytosine hydrochloride
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Other CLASS3 Cytosine
CH$FORMULA: C₅H₇N₃O
CH$EXACT_MASS: 125.131
CH$SMILES: CC1=C(NC(=O)N=C1)N
CH$IUPAC: InChI=1S/C5H7N3O/c1-3-2-7-5(9)8-4(3)6/h2H,1H3,(H3,6,7,8,9)
CH$LINK: CAS 554-01-8
CH$LINK: KEGG C02376
CH$LINK: PUBCHEM CID:65040
CH$LINK: INCHIKEY LRSASMSXMSNRBT-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID50203948

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 20

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 126.1

PK$SPLASH: splash10-004i-0900000000-c48552ab937d011acdd3
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  83.0 37559.0 78
  108.0 53719.0 112
  109.0 60427.0 126
  124.0 28286.0 59
  125.0 127743.0 266
  126.0 479515.0 999
//