MassBank Record: KO000069



 Adenylosuccinic acid; LC-ESI-QQ; MS2; CE:30 V; [M-2H]-- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO000069
RECORD_TITLE: Adenylosuccinic acid; LC-ESI-QQ; MS2; CE:30 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 30 V
MS$FOCUSED_ION: PRECURSOR_M/Z 230.5 MS$FOCUSED_ION: PRECURSOR_TYPE [M-2H]--
PK$SPLASH: splash10-0059-9700000000-976efe169398b143430f PK$NUM_PEAK: 32 PK$PEAK: m/z int. rel.int. 59.100 79208.0 4 70.900 1198021.0 62 73.200 143564.5 7 75.200 89109.0 5 79.000 19193088.5 999 81.300 39604.0 2 85.400 153465.5 8 86.900 39604.0 2 89.100 24752.5 1 91.600 14851.5 1 97.200 1420793.5 74 98.900 103960.5 5 107.100 148515.0 8 115.300 1024753.5 53 118.900 69307.0 4 129.100 143564.5 7 132.700 128713.0 7 133.600 1980200.0 103 134.000 12084170.5 629 134.800 336634.0 18 139.200 74257.5 4 145.900 79208.0 4 147.900 44554.5 2 151.300 79208.0 4 159.300 39604.0 2 160.100 118812.0 6 162.200 2336636.0 122 163.200 79208.0 4 188.100 69307.0 4 195.300 64356.5 3 206.400 762377.0 40 266.300 391089.5 20 //