ACCESSION: MSBNK-Keio_Univ-KO000227
RECORD_TITLE: Allantoic acid; LC-ESI-QQ; MS2; CE:50 V; [M-H]-
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID A139

CH$NAME: Allantoate
CH$NAME: Allantoic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₄H₈N₄O₄
CH$EXACT_MASS: 176.05455
CH$SMILES: NC(=O)NC(NC(N)=O)C(O)=O
CH$IUPAC: InChI=1S/C4H8N4O4/c5-3(11)7-1(2(9)10)8-4(6)12/h1H,(H,9,10)(H3,5,7,11)(H3,6,8,12)
CH$LINK: CAS 99-16-1
CH$LINK: CHEBI 30837
CH$LINK: KEGG C00499
CH$LINK: NIKKAJI J11.619J
CH$LINK: PUBCHEM SID:3782
CH$LINK: INCHIKEY NUCLJNSWZCHRKL-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID3059187

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V

MS$FOCUSED_ION: PRECURSOR_M/Z 175
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-00dl-9000000000-e98594c1e1b2aa50540a
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  42.300 470297.5 530
  44.800 29703.0 33
  59.100 108911.0 123
  71.900 886139.5 999
  89.000 277228.0 313
//