ACCESSION: MSBNK-Keio_Univ-KO000411
RECORD_TITLE: Carbamoylaspartic 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 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
CH$LINK: INCHIKEY HLKXYZVTANABHZ-REOHCLBHSA-N

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$SPLASH: splash10-0059-0900000000-d1e136c596eda61fdad6
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  59.100 54455.5 9
  93.000 297030.0 50
  114.800 881189.0 148
  129.200 44554.5 8
  131.900 3990103.0 672
  144.700 39604.0 7
  158.000 79208.0 13
  175.200 5930699.0 999
//