MassBank Record: KO000234



 N-Acetyl-L-aspartic acid; LC-ESI-QQ; MS2; CE:20 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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$LINK: PUBCHEM SID:4284
AC$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 //