ACCESSION: MSBNK-Keio_Univ-KO000065
RECORD_TITLE: Adenylosuccinic acid; LC-ESI-QQ; MS2; CE:40 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$LINK: PUBCHEM SID:6543
CH$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 40 V

MS$FOCUSED_ION: PRECURSOR_M/Z 462
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0002-9420000000-b8052106219be7dd584e
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  79.300 1217823.0 413
  97.100 2945547.5 999
  114.900 158416.0 54
  132.900 14851.5 5
  134.000 1341585.5 455
  139.100 128713.0 44
  150.800 222772.5 76
  162.200 44554.5 15
  188.200 138614.0 47
  193.100 94059.5 32
  193.500 94059.5 32
  205.900 178218.0 60
  211.200 123762.5 42
  228.900 14851.5 5
  232.000 212871.5 72
  232.700 29703.0 10
  250.400 381188.5 129
  266.100 331683.5 112
  346.400 198020.0 67
  399.800 19802.0 7
//