MassBank Record: KO000235



 N-Acetyl-L-aspartic acid; LC-ESI-QQ; MS2; CE:30 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO000235
RECORD_TITLE: N-Acetyl-L-aspartic acid; LC-ESI-QQ; MS2; CE:30 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 30 V
MS$FOCUSED_ION: PRECURSOR_M/Z 174 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-000i-9000000000-7d599142d42610746077 PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 42.300 683169.0 19 58.200 17257443.0 474 59.300 2500002.5 69 69.100 39604.0 1 70.200 1212872.5 33 70.900 3202973.5 88 71.800 198020.0 5 84.300 257426.0 7 86.200 34653.5 1 88.200 36356472.0 999 97.000 1252476.5 34 112.000 544555.0 15 112.700 34653.5 1 113.800 722773.0 20 115.200 1544556.0 42 130.100 603961.0 17 130.400 118812.0 3 131.900 188119.0 5 156.200 59406.0 2 174.400 49505.0 1 //