MassBank Record: KO002107



 Adenylosuccinic 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: KO002107
RECORD_TITLE: Adenylosuccinic 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 A037

CH$NAME: Adenylosuccinate CH$NAME: N6-(1,2-Dicarboxyethyl)-AMP CH$NAME: Adenylosuccinic acid CH$COMPOUND_CLASS: N/A CH$FORMULA: C14H18N5O11P CH$EXACT_MASS: 463.07404 CH$SMILES: OC(=O)CC(C(O)=O)Nc(n3)c(n2)c(nc3)n(c2)C(O1)C(O)C(O)C(COP(O)(O)=O)1 CH$IUPAC: InChI=1S/C14H18N5O11P/c20-7(21)1-5(14(24)25)18-11-8-12(16-3-15-11)19(4-17-8)13-10(23)9(22)6(30-13)2-29-31(26,27)28/h3-6,9-10,13,22-23H,1-2H2,(H,20,21)(H,24,25)(H,15,16,18)(H2,26,27,28)/t5-,6+,9+,10+,13+/m0/s1 CH$LINK: CAS 19046-78-7 CH$LINK: CHEBI 15919 CH$LINK: KEGG C03794 CH$LINK: NIKKAJI J37.503I CH$LINK: PUBCHEM SID:6543
AC$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 50 V
MS$FOCUSED_ION: PRECURSOR_M/Z 464 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0ikl-1940000000-d1f576d2848684937eb3 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 72.700 193069.5 129 80.600 24752.5 17 97.300 316832.0 212 98.800 39604.0 26 136.000 1004951.5 672 148.400 79208.0 53 162.300 1495051.0 999 163.900 34653.5 23 188.200 336634.0 225 192.300 915842.5 612 194.600 14851.5 10 206.200 376238.0 251 209.300 24752.5 17 234.300 371287.5 248 252.500 1039605.0 695 325.600 14851.5 10 //