MassBank Record: KO000068



 Adenylosuccinic acid; LC-ESI-QQ; MS2; CE:20 V; [M-2H]-- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO000068
RECORD_TITLE: Adenylosuccinic acid; LC-ESI-QQ; MS2; CE:20 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 20 V
MS$FOCUSED_ION: PRECURSOR_M/Z 230.5 MS$FOCUSED_ION: PRECURSOR_TYPE [M-2H]--
PK$SPLASH: splash10-004i-9550000000-e31a634109a93503ef6e PK$NUM_PEAK: 37 PK$PEAK: m/z int. rel.int. 58.600 64356.5 4 71.100 633664.0 39 73.100 123762.5 8 75.300 39604.0 2 78.800 16079224.0 999 85.300 84158.5 5 97.300 1683170.0 105 99.000 113861.5 7 101.400 9901.0 1 115.300 3163369.5 197 116.000 19802.0 1 128.900 326733.0 20 133.800 3495053.0 217 140.800 49505.0 3 151.000 153465.5 10 162.000 351485.5 22 170.800 212871.5 13 171.500 89109.0 6 172.500 2450497.5 152 188.200 79208.0 5 193.000 64356.5 4 195.000 673268.0 42 197.000 24752.5 2 206.300 7722780.0 480 207.000 128713.0 8 208.700 524753.0 33 210.800 59406.0 4 230.600 376238.0 23 231.200 54455.5 3 231.900 188119.0 12 250.300 480198.5 30 266.000 1935645.5 120 346.100 331683.5 21 346.700 44554.5 3 357.900 69307.0 4 372.300 19802.0 1 382.500 707921.5 44 //