ACCESSION: MSBNK-RIKEN_ReSpect-PS019302
RECORD_TITLE: 6-Aminouracil, 4-Amino-2-hydroxypyrimidine, Cytosinimine, 4-Amino-2-hydroxypurine, Cytosine, 4-Amino-2-pyrimidinol, 4-Amino-2-pyridinol, 4-Amino-2-oxo-1,2-dihydropyrimidine; 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, C3506.
COMMENT: PRIMe compound in-house ID 193
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$NAME: 6-Aminouracil
CH$NAME: 4-Amino-2-hydroxypyrimidine
CH$NAME: Cytosinimine
CH$NAME: 4-Amino-2-hydroxypurine
CH$NAME: Cytosine
CH$NAME: 4-Amino-2-pyrimidinol
CH$NAME: 4-Amino-2-pyridinol
CH$NAME: 4-Amino-2-oxo-1,2-dihydropyrimidine
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Other CLASS3 Cytosine
CH$FORMULA: C₄H₅N₃O
CH$EXACT_MASS: 111.104
CH$SMILES: C1=C(NC(=O)N=C1)N
CH$IUPAC: InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)
CH$LINK: CAS 71-30-7
CH$LINK: KEGG C00380
CH$LINK: PUBCHEM CID:597
CH$LINK: INCHIKEY OPTASPLRGRRNAP-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 20

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 112.05

PK$SPLASH: splash10-03di-2900000000-6efc347a4e72751d7793
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  69.0 13161.0 67
  94.0 25314.0 129
  95.0 36643.0 187
  110.0 12699.0 65
  111.0 73487.0 375
  112.0 195690.0 999
//