MassBank Record: KO000236



 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) \n

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$LINK: KEGG C01042 CH$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. 40.200 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 //