ACCESSION: MSBNK-Keio_Univ-KO000224
RECORD_TITLE: Allantoic acid; LC-ESI-QQ; MS2; CE:20 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 20 V

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

PK$SPLASH: splash10-000i-9500000000-1f86fa2bb6e6a3e1988e
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  42.000 44554.5 4
  45.000 29703.0 3
  59.100 168317.0 15
  71.000 668317.5 58
  72.000 752476.0 66
  72.500 44554.5 4
  89.100 11430704.5 999
  93.000 356436.0 31
  102.700 14851.5 1
  115.300 3698023.5 323
  129.300 34653.5 3
  130.600 19802.0 2
  132.000 3579211.5 313
  133.300 64356.5 6
  143.400 19802.0 2
  174.900 118812.0 10
//