ACCESSION: MSBNK-Keio_Univ-KO000225
RECORD_TITLE: Allantoic acid; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-000i-9000000000-6f90d802bf75ec4bc187
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  42.000 272277.5 36
  44.900 14851.5 2
  59.100 297030.0 39
  71.200 272277.5 36
  72.100 2371289.5 312
  89.100 7599017.5 999
  92.900 113861.5 15
  115.200 440594.5 58
  132.100 64356.5 8
//