MassBank Record: KO000412



 Carbamoylaspartic acid; LC-ESI-QQ; MS2; CE:20 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO000412
RECORD_TITLE: Carbamoylaspartic 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 C025

CH$NAME: Carbamoylaspartate CH$NAME: N-Carbamoyl-L-aspartate CH$NAME: Carbamoylaspartic acid CH$COMPOUND_CLASS: N/A CH$FORMULA: C5H8N2O5 CH$EXACT_MASS: 176.04332 CH$SMILES: NC(=O)N[C@@H](CC(O)=O)C(O)=O CH$IUPAC: InChI=1S/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12)/t2-/m0/s1 CH$LINK: CAS 13184-27-5 CH$LINK: CHEBI 15859 CH$LINK: CHEMPDB NCD CH$LINK: KEGG C00438 CH$LINK: NIKKAJI J39.568D CH$LINK: PUBCHEM SID:3727
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: splash10-001i-1900000000-d9c4b6edb79ec7db500c PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 45.000 34653.5 7 58.600 44554.5 9 71.100 74257.5 16 72.700 14851.5 3 78.500 29703.0 6 85.900 9901.0 2 88.100 707921.5 150 93.300 282178.5 60 113.800 123762.5 26 114.800 757426.5 161 131.800 4702975.0 999 158.300 49505.0 11 175.100 113861.5 24 //