MassBank Record: KO000064



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

ACCESSION: KO000064
RECORD_TITLE: Adenylosuccinic acid; LC-ESI-QQ; MS2; CE:30 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 30 V
MS$FOCUSED_ION: PRECURSOR_M/Z 462 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-01ot-7143900000-e73b0c364a41781e7287 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 79.000 133663.5 75 96.900 1772279.0 999 134.200 108911.0 61 150.800 64356.5 36 188.400 44554.5 25 193.100 94059.5 53 194.900 29703.0 17 206.200 54455.5 31 210.900 237624.0 134 232.300 99010.0 56 249.900 282178.5 159 266.100 569307.5 321 294.900 14851.5 8 346.400 608911.5 343 347.100 29703.0 17 364.100 306931.0 173 400.300 128713.0 73 418.400 118812.0 67 444.300 232673.5 131 462.100 445545.0 251 462.500 1396041.0 787 //