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MassBank Record: KO000233

N-Acetyl-L-aspartic acid; LC-ESI-QQ; MS2; CE:10 V; [M-H]-

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

ACCESSION: KO000233
RECORD_TITLE: N-Acetyl-L-aspartic acid; LC-ESI-QQ; MS2; CE:10 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 10 V

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

PK$SPLASH: splash10-00di-0900000000-e8fc0d2735d5a8ce1818
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  59.000 321782.5 1
  59.300 123762.5 1
  88.100 2089111.0 9
  97.300 14851.5 1
  112.300 341584.5 2
  114.200 10138624.0 45
  115.100 1866338.5 8
  130.000 7415849.0 33
  131.900 301980.5 1
  138.200 19802.0 1
  155.900 3470300.5 15
  156.600 222772.5 1
  173.500 6277234.0 28
  174.100 225990325.0 999
//

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