ACCESSION: MSBNK-Keio_Univ-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
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 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
//