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MassBank Record: KO000414

Carbamoylaspartic 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: KO000414
RECORD_TITLE: Carbamoylaspartic 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 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 40 V

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

PK$SPLASH: splash10-000i-9100000000-c1e7be64cc9ef25c1291
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  41.800 34653.5 74
  58.300 14851.5 32
  71.000 143564.5 308
  78.900 14851.5 32
  88.200 465347.0 999
  114.700 39604.0 85
  115.000 44554.5 96
//

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