MassBank Record: KO000071



 Adenylosuccinic acid; LC-ESI-QQ; MS2; CE:50 V; [M-2H]-- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO000071
RECORD_TITLE: Adenylosuccinic acid; LC-ESI-QQ; MS2; CE:50 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 50 V
MS$FOCUSED_ION: PRECURSOR_M/Z 230.5 MS$FOCUSED_ION: PRECURSOR_TYPE [M-2H]--
PK$SPLASH: splash10-004i-9300000000-432a2295a3e2d9e5e196 PK$NUM_PEAK: 24 PK$PEAK: m/z int. rel.int. 59.300 44554.5 3 67.500 29703.0 2 71.100 321782.5 24 74.900 59406.0 4 78.900 13584172.0 999 79.700 74257.5 5 81.600 39604.0 3 89.900 9901.0 1 91.900 866337.5 64 97.000 277228.0 20 106.000 59406.0 4 107.000 1806932.5 133 114.900 9901.0 1 117.200 103960.5 8 119.000 341584.5 25 120.800 34653.5 3 132.000 84158.5 6 133.200 475248.0 35 134.200 3188122.0 234 134.900 118812.0 9 146.200 94059.5 7 146.900 34653.5 3 160.100 39604.0 3 162.100 49505.0 4 //