MassBank Record: KO000067



 Adenylosuccinic acid; LC-ESI-QQ; MS2; CE:10 V; [M-2H]-- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO000067
RECORD_TITLE: Adenylosuccinic acid; LC-ESI-QQ; MS2; CE:10 V; [M-2H]--
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: Adenylosuccinic acid CH$NAME: N6-(1,2-Dicarboxyethyl)-AMP CH$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$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V
MS$FOCUSED_ION: PRECURSOR_M/Z 230.5 MS$FOCUSED_ION: PRECURSOR_TYPE [M-2H]--
PK$SPLASH: splash10-001i-0090000000-46a1360de4b17c75e2e0 PK$NUM_PEAK: 28 PK$PEAK: m/z int. rel.int. 58.800 44554.5 1 72.800 242574.5 4 78.900 1371288.5 25 97.000 103960.5 2 114.800 282178.5 5 133.800 34653.5 1 138.700 14851.5 1 169.000 24752.5 1 171.300 366337.0 7 173.100 311881.5 6 186.900 34653.5 1 192.400 113861.5 2 193.900 84158.5 2 195.200 910892.0 17 197.300 99010.0 2 198.100 14851.5 1 206.000 198020.0 4 208.500 905941.5 17 222.300 19802.0 1 230.600 54069361.0 999 230.900 22579230.5 417 250.500 89109.0 2 266.200 49505.0 1 338.500 34653.5 1 346.200 425743.0 8 358.200 14851.5 1 382.600 3816835.5 71 383.800 163366.5 3 //