ACCESSION: MSBNK-RIKEN_ReSpect-PS019303
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 30

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

PK$SPLASH: splash10-01ow-9300000000-4fdd9255fffaa588ccf5
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  28.0 2406.0 51
  40.0 4199.0 88
  42.0 9432.0 198
  52.0 3685.0 78
  67.0 2787.0 59
  68.0 4419.0 93
  69.0 9806.0 206
  93.0 2161.0 45
  94.0 29615.0 623
  95.0 47477.0 999
  110.0 1476.0 31
  111.0 8448.0 178
  112.0 28986.0 610
//