MassBank Record: KO000070



 Adenylosuccinic acid; LC-ESI-QQ; MS2; CE:40 V; [M-2H]-- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO000070
RECORD_TITLE: Adenylosuccinic acid; LC-ESI-QQ; MS2; CE:40 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 40 V
MS$FOCUSED_ION: PRECURSOR_M/Z 230.5 MS$FOCUSED_ION: PRECURSOR_TYPE [M-2H]--
PK$SPLASH: splash10-0059-9600000000-da7d432450879199d87a PK$NUM_PEAK: 27 PK$PEAK: m/z int. rel.int. 57.000 34653.5 2 58.900 89109.0 6 70.800 549505.5 37 73.200 113861.5 8 74.800 173267.5 12 78.900 14975262.5 999 85.300 64356.5 4 92.000 316832.0 21 97.100 623763.0 42 99.100 34653.5 2 107.100 950496.0 63 115.000 163366.5 11 116.000 14851.5 1 117.200 24752.5 2 119.200 346535.0 23 131.900 29703.0 2 133.000 628713.5 42 134.200 8480206.5 566 135.400 247525.0 17 139.100 24752.5 2 146.400 118812.0 8 147.100 69307.0 5 148.100 44554.5 3 159.900 69307.0 5 160.200 59406.0 4 162.200 594060.0 40 163.100 29703.0 2 //