MassBank Record: PR100395

Home Search Record Index

N-Acetyl-DL-aspartic acid; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: 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$NAME: NAA
CH$NAME: Ac-Asp
CH$NAME: N-Acetylaspartate
CH$NAME: N-Acetyl-aspartate
CH$NAME: N-Acetyl-DL-aspartic acid
CH$NAME: 2-acetamidobutanedioic acid
CH$COMPOUND_CLASS: Amino acids
CH$FORMULA: C6H9NO5
CH$EXACT_MASS: 175.04806999999999561623553745448589324951171875
CH$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: INCHIKEY OTCCIMWXFLJLIA-UHFFFAOYSA-N
CH$LINK: KEGG C01042
CH$LINK: PUBCHEM CID:65065

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_METHOD 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 CH3CN(0.1%HCOOH) / 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
//