MassBank Record: KO000236

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N-Acetyl-L-aspartic acid; LC-ESI-QQ; MS2; CE:40 V; [M-H]-

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

ACCESSION: KO000236
RECORD_TITLE: N-Acetyl-L-aspartic acid; LC-ESI-QQ; MS2; CE:40 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$LINK: COMPTOX DTXSID40897219
CH$LINK: INCHIKEY OTCCIMWXFLJLIA-BYPYZUCNSA-N
CH$LINK: KEGG C01042
CH$LINK: NIKKAJI J62.824G
CH$LINK: PUBCHEM SID:4284

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 40 V

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

PK$SPLASH: splash10-0a4r-9000000000-be6d8862f50bbbceda29
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  40.2 19802.0 2.0
  41.2 69307.0 6.0
  42.2 2168320.0 176.0
  56.8 54455.5 4.0
  58.2 1.23069E7 999.0
  59.0 1168320.0 95.0
  70.2 356436.0 29.0
  70.9 1183170.0 96.0
  72.1 99010.0 8.0
  84.0 113862.0 9.0
  88.2 1.00446E7 815.0
  97.2 69307.0 6.0
  112.3 39604.0 3.0
  114.3 24752.5 2.0
//