MassBank Record: KO002900



 Formiminoaspartate; 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: KO002900
RECORD_TITLE: Formiminoaspartate; LC-ESI-QQ; MS2; CE:20 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2012.10.22)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID F025

CH$NAME: Formiminoaspartate CH$NAME: N-Formimidoyl-L-aspartate CH$NAME: N-Formimino-L-aspartate CH$NAME: Formiminoaspartic acid CH$COMPOUND_CLASS: N/A CH$FORMULA: C5H8N2O4 CH$EXACT_MASS: 160.04841 CH$SMILES: N=CN[C@@H](CC(O)=O)C(O)=O CH$IUPAC: InChI=1S/C5H8N2O4/c6-2-7-3(5(10)11)1-4(8)9/h2-3H,1H2,(H2,6,7)(H,8,9)(H,10,11)/t3-/m0/s1 CH$LINK: CHEBI 18387 CH$LINK: KEGG C03409 CH$LINK: PUBCHEM SID:6238
AC$INSTRUMENT: API3000, Applied Biosystems AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
MS$FOCUSED_ION: PRECURSOR_M/Z 161 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0304-6900000000-8ac39d61325f7239db8c PK$NUM_PEAK: 30 PK$PEAK: m/z int. rel.int. 43.700 34653.5 11 44.900 445545.0 139 45.500 14851.5 5 53.600 24752.5 8 62.800 39604.0 12 69.200 64356.5 20 70.100 247525.0 77 71.100 1940596.0 603 72.900 128713.0 40 73.200 113861.5 35 74.000 316832.0 99 80.900 34653.5 11 84.700 89109.0 28 87.100 59406.0 18 88.100 980199.0 305 97.000 2851488.0 887 97.900 178218.0 55 98.900 465347.0 145 100.900 861387.0 268 111.600 14851.5 5 115.300 3212874.5 999 116.100 653466.0 203 116.800 94059.5 29 125.100 297030.0 92 126.000 242574.5 75 128.800 39604.0 12 134.000 198020.0 62 142.900 2732676.0 850 144.100 247525.0 77 161.100 2405943.0 748 //