ACCESSION: MSBNK-RIKEN_ReSpect-PS016902
RECORD_TITLE: Allantoin, Alantan, Sebical, cordanine, 5-Ureidohydantoin, (2,5-Dioxo-4-imidazolidinyl)urea, Hemocane, Cordianine, Glyoxylidiureide, Glyoxylic Acid Diureide, Allantol; 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, A7878.
COMMENT: PRIMe compound in-house ID 169
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$NAME: Allantoin
CH$NAME: Alantan
CH$NAME: Sebical
CH$NAME: cordanine
CH$NAME: 5-Ureidohydantoin
CH$NAME: (2,5-Dioxo-4-imidazolidinyl)urea
CH$NAME: Hemocane
CH$NAME: Cordianine
CH$NAME: Glyoxylidiureide
CH$NAME: Glyoxylic Acid Diureide
CH$NAME: Allantol
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Other CLASS3 Allantoin
CH$FORMULA: C₄H₆N₄O₃
CH$EXACT_MASS: 158.117
CH$SMILES: C1(C(=O)NC(=O)N1)NC(=O)N
CH$IUPAC: InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)
CH$LINK: CAS 97-59-6
CH$LINK: KEGG C01551
CH$LINK: PUBCHEM CID:204
CH$LINK: INCHIKEY POJWUDADGALRAB-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 159.11

PK$SPLASH: splash10-03di-9300000000-f65a3f3ec2962cfa0695
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  55.0 2476.0 39
  59.0 2185.0 34
  60.0 1945.0 31
  61.0 63308.0 999
  73.0 3954.0 62
  99.0 2111.0 33
  115.0 7810.0 123
  116.0 15094.0 238
  157.0 2092.0 33
  158.0 2983.0 47
  159.0 3210.0 51
//