ACCESSION: MSBNK-RIKEN-PR100395
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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DATE 2008.07.28
AC$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$FOCUSED_ION: PRECURSOR_M/Z 176.05587
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

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
  99.5110 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
//