ACCESSION: MSBNK-RIKEN_ReSpect-PT101693
RECORD_TITLE: Allantoin, Alantan, Sebical, (2,5-dioxoimidazolidin-4-yl)urea, cordanine, 5-Ureidohydantoin, (2,5-Dioxo-4-imidazolidinyl)urea, Hemocane, Cordianine, Glyoxylidiureide, Glyoxylic Acid Diureide, Allantol; LC-ESI-QTOF; MS2
DATE: 2008.07.25
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2009 Plant Science Center, RIKEN
COMMENT: Build 1 2009/06/24
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: Allantoin
CH$NAME: Alantan
CH$NAME: Sebical
CH$NAME: (2,5-dioxoimidazolidin-4-yl)urea
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: INCHIKEY POJWUDADGALRAB-UHFFFAOYSA-N

AC$INSTRUMENT: Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 159.05179

PK$SPLASH: splash10-0a4i-0900000000-dcef4d739b248d53f38b
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  116.0457 6.399 103
  158.9885 7.01 113
  159.0518 62.04 999
//