ACCESSION: MSBNK-RIKEN_ReSpect-PT210480
RECORD_TITLE: Carbamoyl-DL-aspartic acid, N-Carbamoylaspartate, N-(aminocarbonyl)-DL-aspartic acid, N-Carbamyl-DL-aspartic acid, (2S)-2-(carbamoylamino)butanedioic acid, Ureidosuccinic acid; LC-ESI-QTOF; MS2
DATE: 2008.07.29
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2009 Plant Science Center, RIKEN
COMMENT: Build 1 2009/06/24
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$NAME: N-(aminocarbonyl)-DL-aspartic acid
CH$NAME: N-Carbamyl-DL-aspartic acid
CH$NAME: (2S)-2-(carbamoylamino)butanedioic acid
CH$NAME: Ureidosuccinic acid
CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Aspartic acid
CH$FORMULA: C₅H₈N₂O₅
CH$EXACT_MASS: 176.128
CH$SMILES: C(C(C(=O)O)NC(=O)N)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: INCHIKEY HLKXYZVTANABHZ-UHFFFAOYSA-N

AC$INSTRUMENT: Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-45 V
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

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

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
//