ACCESSION: MSBNK-Keio_Univ-KO000234
RECORD_TITLE: N-Acetyl-L-aspartic acid; LC-ESI-QQ; MS2; CE:20 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 20 V

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

PK$SPLASH: splash10-000i-9800000000-10648516e9c8e71f36ec
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  58.200 8049513.0 134
  59.000 4069311.0 68
  70.000 945545.5 16
  70.900 2410893.5 40
  72.300 242574.5 4
  84.100 59406.0 1
  86.000 287129.0 5
  88.200 59925802.5 999
  95.800 49505.0 1
  97.200 2712874.0 45
  112.100 4450499.5 74
  113.900 15108926.0 252
  115.100 11287140.0 188
  130.000 21816853.5 364
  132.000 1153466.5 19
  141.400 34653.5 1
  156.100 4128717.0 69
  158.700 49505.0 1
  174.000 12648527.5 211
//