ACCESSION: MSBNK-RIKEN_ReSpect-PT109970
RECORD_TITLE: NAA, Ac-Asp, (2S)-2-acetamidobutanedioic acid, N-Acetylaspartate, N-Acetyl-aspartate, N-Acetyl-DL-aspartic acid , 2-acetamidobutanedioic acid; LC-ESI-QTOF; MS2
DATE: 2008.07.28
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$NAME: NAA
CH$NAME: Ac-Asp
CH$NAME: (2S)-2-acetamidobutanedioic acid
CH$NAME: N-Acetylaspartate
CH$NAME: N-Acetyl-aspartate
CH$NAME: N-Acetyl-DL-aspartic acid
CH$NAME: 2-acetamidobutanedioic acid
CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Aspartic acid
CH$FORMULA: C₆H₉NO₅
CH$EXACT_MASS: 175.14
CH$SMILES: CC(=O)NC(CC(=O)O)C(=O)O
CH$IUPAC: InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)
CH$LINK: CAS 2545-40-6
CH$LINK: INCHIKEY OTCCIMWXFLJLIA-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 POSITIVE
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 176.05587

PK$SPLASH: splash10-008i-9700000000-162de30de212d22213b7
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  70.0284 12.76 91
  71.0099 1.524 11
  74.0233 99.72 715
  75.0258 1.574 11
  88.0383 139.4 999
  89.0506 1.49 11
  90.5054 1.977 14
  98.0214 3.314 24
  99.0084 8.527 61
  99.511 2.743 20
  116.0337 50.87 365
  130.0476 22.17 159
  134.0437 138.4 992
  135.0557 1.578 11
  158.0445 22.47 161
  176.0559 6.663 48
//