MassBank Record: KO000223



 Allantoic acid; LC-ESI-QQ; MS2; CE:10 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO000223
RECORD_TITLE: Allantoic acid; LC-ESI-QQ; MS2; CE:10 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
AC$INSTRUMENT: API3000, Applied Biosystems AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V
MS$FOCUSED_ION: PRECURSOR_M/Z 175 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-003r-0900000000-91ad7fef4b504549f849 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 59.200 108911.0 7 71.300 34653.5 2 72.100 39604.0 3 84.900 29703.0 2 89.000 737624.5 48 92.600 673268.0 44 115.200 6247531.0 409 117.300 24752.5 2 129.100 69307.0 5 130.800 79208.0 5 131.900 15267342.0 999 133.400 19802.0 1 138.900 59406.0 4 140.400 19802.0 1 142.700 247525.0 16 158.000 138614.0 9 175.200 9193078.5 602 //