MassBank Record: KO000224

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Allantoic acid; LC-ESI-QQ; MS2; CE:20 V; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: 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: COMPTOX DTXSID3059187
CH$LINK: INCHIKEY NUCLJNSWZCHRKL-UHFFFAOYSA-N
CH$LINK: KEGG C00499
CH$LINK: NIKKAJI J11.619J
CH$LINK: PUBCHEM SID:3782

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.
  42.0 44554.5 4.0
  45.0 29703.0 3.0
  59.1 168317.0 15.0
  71.0 668318.0 58.0
  72.0 752476.0 66.0
  72.5 44554.5 4.0
  89.1 1.14307E7 999.0
  93.0 356436.0 31.0
  102.7 14851.5 1.0
  115.3 3698020.0 323.0
  129.3 34653.5 3.0
  130.6 19802.0 2.0
  132.0 3579210.0 313.0
  133.3 64356.5 6.0
  143.4 19802.0 2.0
  174.9 118812.0 10.0
//