ACCESSION: MSBNK-Keio_Univ-KO000068
RECORD_TITLE: Adenylosuccinic acid; LC-ESI-QQ; MS2; CE:20 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 20 V

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

PK$SPLASH: splash10-004i-9550000000-e31a634109a93503ef6e
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  58.600 64356.5 4
  71.100 633664.0 39
  73.100 123762.5 8
  75.300 39604.0 2
  78.800 16079224.0 999
  85.300 84158.5 5
  97.300 1683170.0 105
  99.000 113861.5 7
  101.400 9901.0 1
  115.300 3163369.5 197
  116.000 19802.0 1
  128.900 326733.0 20
  133.800 3495053.0 217
  140.800 49505.0 3
  151.000 153465.5 10
  162.000 351485.5 22
  170.800 212871.5 13
  171.500 89109.0 6
  172.500 2450497.5 152
  188.200 79208.0 5
  193.000 64356.5 4
  195.000 673268.0 42
  197.000 24752.5 2
  206.300 7722780.0 480
  207.000 128713.0 8
  208.700 524753.0 33
  210.800 59406.0 4
  230.600 376238.0 23
  231.200 54455.5 3
  231.900 188119.0 12
  250.300 480198.5 30
  266.000 1935645.5 120
  346.100 331683.5 21
  346.700 44554.5 3
  357.900 69307.0 4
  372.300 19802.0 1
  382.500 707921.5 44
//