ACCESSION: MSBNK-Keio_Univ-KO000067
RECORD_TITLE: Adenylosuccinic acid; LC-ESI-QQ; MS2; CE:10 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$LINK: PUBCHEM SID:6543
CH$LINK: INCHIKEY OFBHPPMPBOJXRT-VWJPMABRSA-N

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 10 V

MS$FOCUSED_ION: PRECURSOR_M/Z 230.5
MS$FOCUSED_ION: PRECURSOR_TYPE [M-2H]--

PK$SPLASH: splash10-001i-0090000000-46a1360de4b17c75e2e0
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  58.800 44554.5 1
  72.800 242574.5 4
  78.900 1371288.5 25
  97.000 103960.5 2
  114.800 282178.5 5
  133.800 34653.5 1
  138.700 14851.5 1
  169.000 24752.5 1
  171.300 366337.0 7
  173.100 311881.5 6
  186.900 34653.5 1
  192.400 113861.5 2
  193.900 84158.5 2
  195.200 910892.0 17
  197.300 99010.0 2
  198.100 14851.5 1
  206.000 198020.0 4
  208.500 905941.5 17
  222.300 19802.0 1
  230.600 54069361.0 999
  230.900 22579230.5 417
  250.500 89109.0 2
  266.200 49505.0 1
  338.500 34653.5 1
  346.200 425743.0 8
  358.200 14851.5 1
  382.600 3816835.5 71
  383.800 163366.5 3
//