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MassBank Record: KO000235

N-Acetyl-L-aspartic acid; LC-ESI-QQ; MS2; CE:30 V; [M-H]-

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

ACCESSION: KO000235
RECORD_TITLE: N-Acetyl-L-aspartic acid; LC-ESI-QQ; MS2; CE:30 V; [M-H]-
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID A142

CH$NAME: N-Acetylaspartate
CH$NAME: N-Acetyl-L-aspartate
CH$NAME: N-Acetyl-L-aspartic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C6H9NO5
CH$EXACT_MASS: 175.04807
CH$SMILES: CC(=O)N[C@@H](CC(O)=O)C(O)=O
CH$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)/t4-/m0/s1
CH$LINK: CAS 997-55-7
CH$LINK: CHEBI 16953
CH$LINK: KEGG C01042
CH$LINK: NIKKAJI J62.824G
CH$LINK: PUBCHEM SID:4284
CH$LINK: INCHIKEY OTCCIMWXFLJLIA-BYPYZUCNSA-N
CH$LINK: COMPTOX DTXSID40897219

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V

MS$FOCUSED_ION: PRECURSOR_M/Z 174
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-000i-9000000000-7d599142d42610746077
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  42.300 683169.0 19
  58.200 17257443.0 474
  59.300 2500002.5 69
  69.100 39604.0 1
  70.200 1212872.5 33
  70.900 3202973.5 88
  71.800 198020.0 5
  84.300 257426.0 7
  86.200 34653.5 1
  88.200 36356472.0 999
  97.000 1252476.5 34
  112.000 544555.0 15
  112.700 34653.5 1
  113.800 722773.0 20
  115.200 1544556.0 42
  130.100 603961.0 17
  130.400 118812.0 3
  131.900 188119.0 5
  156.200 59406.0 2
  174.400 49505.0 1
//

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