MassBank Record: KO000792



 Formiminoaspartate; 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: KO000792
RECORD_TITLE: Formiminoaspartate; LC-ESI-QQ; MS2; CE:40 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 NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
MS$FOCUSED_ION: PRECURSOR_M/Z 159 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0006-9000000000-c7b52afef16975832a40 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 40.300 19802.0 14 41.100 257426.0 176 41.800 133663.5 91 43.200 1460397.5 999 58.300 44554.5 30 58.800 193069.5 132 69.100 44554.5 30 70.700 59406.0 41 71.000 94059.5 64 79.400 44554.5 30 81.000 14851.5 10 88.400 99010.0 68 94.900 74257.5 51 97.200 198020.0 135 //