MassBank Record: KO000066



 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: KO000066
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: 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$FOCUSED_ION: PRECURSOR_M/Z 462 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-005a-9500000000-83812f91a1e7849cdf9c PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 79.100 2445547.0 999 92.600 14851.5 6 97.200 2198022.0 898 115.100 128713.0 53 134.100 2024754.5 827 139.100 148515.0 61 151.000 178218.0 73 161.100 14851.5 6 162.100 89109.0 36 166.600 9901.0 4 176.500 9901.0 4 188.200 108911.0 44 192.900 34653.5 14 206.300 64356.5 26 250.000 79208.0 32 266.100 34653.5 14 //