MassBank Record: KO000237



 N-Acetyl-L-aspartic acid; LC-ESI-QQ; MS2; CE:50 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO000237
RECORD_TITLE: N-Acetyl-L-aspartic acid; LC-ESI-QQ; MS2; CE:50 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 50 V
MS$FOCUSED_ION: PRECURSOR_M/Z 174 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0a4l-9000000000-d8e588abce3e75dbb9e6 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 40.000 34653.5 8 40.900 113861.5 25 42.000 3069310.0 665 58.300 4613866.0 999 59.200 420792.5 91 70.100 49505.0 11 71.000 222772.5 48 71.300 89109.0 19 88.400 1509902.5 327 //