ACCESSION: MSBNK-Keio_Univ-KO000069
RECORD_TITLE: Adenylosuccinic acid; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-0059-9700000000-976efe169398b143430f
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  59.100 79208.0 4
  70.900 1198021.0 62
  73.200 143564.5 7
  75.200 89109.0 5
  79.000 19193088.5 999
  81.300 39604.0 2
  85.400 153465.5 8
  86.900 39604.0 2
  89.100 24752.5 1
  91.600 14851.5 1
  97.200 1420793.5 74
  98.900 103960.5 5
  107.100 148515.0 8
  115.300 1024753.5 53
  118.900 69307.0 4
  129.100 143564.5 7
  132.700 128713.0 7
  133.600 1980200.0 103
  134.000 12084170.5 629
  134.800 336634.0 18
  139.200 74257.5 4
  145.900 79208.0 4
  147.900 44554.5 2
  151.300 79208.0 4
  159.300 39604.0 2
  160.100 118812.0 6
  162.200 2336636.0 122
  163.200 79208.0 4
  188.100 69307.0 4
  195.300 64356.5 3
  206.400 762377.0 40
  266.300 391089.5 20
//