ACCESSION: MSBNK-Keio_Univ-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$LINK: KEGG C01042
CH$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 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.
  40.200 19802.0 2
  41.200 69307.0 6
  42.200 2168319.0 176
  56.800 54455.5 4
  58.200 12306943.0 999
  59.000 1168318.0 95
  70.200 356436.0 29
  70.900 1183169.5 96
  72.100 99010.0 8
  84.000 113861.5 9
  88.200 10044564.5 815
  97.200 69307.0 6
  112.300 39604.0 3
  114.300 24752.5 2
//