ACCESSION: MSBNK-RIKEN_ReSpect-PS018506
RECORD_TITLE: 2-Imino-1-methylimidazolidin-4-one, Creatinine,anhydrous, 2-Amino-1-methylimidazolidin-4-one, 1-methylhydantoin-2-imide, 2-Imino-N-methylhydantoin, 2-amino-1-methyl-4-imidazolidinone, 1-Methylglycocyamidine; 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-Aldrich, C4255.
COMMENT: PRIMe compound in-house ID 185
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$NAME: 2-Imino-1-methylimidazolidin-4-one
CH$NAME: Creatinine,anhydrous
CH$NAME: 2-Amino-1-methylimidazolidin-4-one
CH$NAME: 1-methylhydantoin-2-imide
CH$NAME: 2-Imino-N-methylhydantoin
CH$NAME: 2-amino-1-methyl-4-imidazolidinone
CH$NAME: 1-Methylglycocyamidine
CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Creatinine
CH$FORMULA: C₄H₇N₃O
CH$EXACT_MASS: 113.12
CH$SMILES: CN1CC(=O)N=C1N
CH$IUPAC: InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)
CH$LINK: CAS 60-27-5
CH$LINK: KEGG C00791
CH$LINK: PUBCHEM CID:588
CH$LINK: INCHIKEY DDRJAANPRJIHGJ-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 60

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 114.08

PK$SPLASH: splash10-0006-9100000000-911bdff78742e0ffa349
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  42.0 10593.0 176
  43.0 30652.0 509
  44.0 60183.0 999
  111.0 1856.0 31
  112.0 4762.0 79
  113.0 5342.0 89
  114.0 8312.0 138
//