MassBank Record: KO000775



 N-Formylaspartic 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: KO000775
RECORD_TITLE: N-Formylaspartic 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 F022

CH$NAME: N-Formylaspartate CH$NAME: N-Formyl-L-aspartate CH$NAME: N-Formylaspartic acid CH$COMPOUND_CLASS: N/A CH$FORMULA: C5H7NO5 CH$EXACT_MASS: 161.03242 CH$SMILES: O=CN[C@@H](CC(O)=O)C(O)=O CH$IUPAC: InChI=1S/C5H7NO5/c7-2-6-3(5(10)11)1-4(8)9/h2-3H,1H2,(H,6,7)(H,8,9)(H,10,11)/t3-/m0/s1 CH$LINK: CAS 19427-28-2 CH$LINK: CHEBI 16923 CH$LINK: KEGG C01044 CH$LINK: NIKKAJI J242.809A CH$LINK: PUBCHEM SID:4286
AC$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$FOCUSED_ION: PRECURSOR_M/Z 160 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-014i-2900000000-7993aa081cac8c29ecb0 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 42.100 39604.0 2 44.100 2504953.0 121 45.100 1311882.5 63 70.200 123762.5 6 71.000 896040.5 43 72.100 698020.5 34 78.700 84158.5 4 88.200 2094061.5 101 97.000 113861.5 5 97.900 1217823.0 59 114.000 2277230.0 110 115.100 2405943.0 116 116.000 20757446.5 999 123.900 2678220.5 129 131.600 123762.5 6 141.800 628713.5 30 142.800 44554.5 2 160.100 3613865.0 174 //