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MassBank Record: KO000226

Allantoic acid; LC-ESI-QQ; MS2; CE:40 V; [M-H]-

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

ACCESSION: KO000226
RECORD_TITLE: Allantoic acid; LC-ESI-QQ; MS2; CE:40 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 40 V

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

PK$SPLASH: splash10-00dr-9000000000-3900e78a2acf61f39eff
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  42.100 306931.0 131
  59.200 153465.5 66
  70.600 34653.5 15
  72.000 2336636.0 999
  89.300 1886140.5 806
//

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