ACCESSION: MSBNK-RIKEN-PR100879
RECORD_TITLE: N-Carbamoyl-DL-aspartic acid; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (Created 2009.09.10, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: Carbamoyl-DL-aspartic acid
CH$NAME: N-Carbamoylaspartate
CH$NAME: Ureidosuccinic acid
CH$NAME: N-(aminocarbonyl)-DL-aspartic acid
CH$NAME: N-Carbamyl-DL-aspartic acid
CH$NAME: N-Carbamoyl-DL-aspartic acid
CH$COMPOUND_CLASS: Amino acids
CH$FORMULA: C₅H₈N₂O₅
CH$EXACT_MASS: 176.04332
CH$SMILES: NC(=O)NC(CC(O)=O)C(O)=O
CH$IUPAC: InChI=1S/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12)
CH$LINK: CAS 923-37-5
CH$LINK: CHEMSPIDER 84022
CH$LINK: KAPPAVIEW KPC00363
CH$LINK: KEGG C00438
CH$LINK: KNAPSACK C00007265
CH$LINK: PUBCHEM CID:93072
CH$LINK: INCHIKEY HLKXYZVTANABHZ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID30864374

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DATE 2008.07.29
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 420 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SCANNING 1.0 sec/scan (m/z = 50-1000)
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 175.03552
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-001i-3900000000-b30be2df9b86c8391f3f
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  88.0422 85.67 449
  115.0052 23.02 121
  132.0317 190.4 999
  175.0355 10.15 53
//