MassBank Record: KO002107

Home Search Record Index Data Privacy Imprint

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)

ACCESSION: KO002107
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: 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$LINK: INCHIKEY OFBHPPMPBOJXRT-VWJPMABRSA-N
CH$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 50 V

MS$FOCUSED_ION: PRECURSOR_M/Z 464
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0ikl-1940000000-d1f576d2848684937eb3
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  72.7 193070.0 129.0
  80.6 24752.5 17.0
  97.3 316832.0 212.0
  98.8 39604.0 26.0
  136.0 1004950.0 672.0
  148.4 79208.0 53.0
  162.3 1495050.0 999.0
  163.9 34653.5 23.0
  188.2 336634.0 225.0
  192.3 915842.0 612.0
  194.6 14851.5 10.0
  206.2 376238.0 251.0
  209.3 24752.5 17.0
  234.3 371288.0 248.0
  252.5 1039600.0 695.0
  325.6 14851.5 10.0
//