ACCESSION: MSBNK-RIKEN_ReSpect-PT209970
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: 2008.07.29
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$NAME: NAA
CH$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 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 174.04027

PK$SPLASH: splash10-0079-8900000000-b218d50ca4a3ace51916
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  58.031 10.74 68
  88.0404 157.4 999
  114.0202 27.12 172
  115.0037 19.86 126
  130.0506 37.17 236
  156.0298 12.09 77
  174.0403 81.14 515
//