MassBank Record: KO002106



 Adenylosuccinic acid; LC-ESI-QQ; MS2; CE:40 V; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO002106
RECORD_TITLE: Adenylosuccinic acid; LC-ESI-QQ; MS2; CE:40 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 40 V
MS$FOCUSED_ION: PRECURSOR_M/Z 464 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0udi-0290000000-8e84bc7ec6914f71a462 PK$NUM_PEAK: 25 PK$PEAK: m/z int. rel.int. 73.200 94059.5 14 74.900 34653.5 5 88.400 24752.5 4 97.200 292079.5 44 121.200 49505.0 7 135.900 757426.5 113 137.800 44554.5 7 138.000 14851.5 2 146.800 79208.0 12 148.000 19802.0 3 149.100 34653.5 5 162.000 727723.5 109 188.300 163366.5 24 192.600 554456.0 83 206.100 678218.5 101 216.400 59406.0 9 219.300 24752.5 4 225.400 54455.5 8 234.200 886139.5 133 252.400 6678224.5 999 253.200 193069.5 29 327.500 49505.0 7 341.100 49505.0 7 341.600 44554.5 7 343.400 207921.0 31 //