ACCESSION: MSBNK-RIKEN-PR100851
RECORD_TITLE: N-Acetyl-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$NAME: N-Acetyl-DL-aspartic acid
CH$NAME: Ac-Asp
CH$NAME: NAA
CH$NAME: N-Acetyl-aspartate
CH$NAME: N-Acetylaspartate
CH$NAME: 2-acetamidobutanedioic acid
CH$COMPOUND_CLASS: Amino acids
CH$FORMULA: C₆H₉NO₅
CH$EXACT_MASS: 175.04807
CH$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$LINK: CHEMSPIDER 58576
CH$LINK: KEGG C01042
CH$LINK: PUBCHEM CID:65065
CH$LINK: INCHIKEY OTCCIMWXFLJLIA-UHFFFAOYSA-N

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$FOCUSED_ION: PRECURSOR_M/Z 174.04027
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0079-8900000000-b218d50ca4a3ace51916
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  58.0310 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
//