ACCESSION: MSBNK-Keio_Univ-KO002105
RECORD_TITLE: Adenylosuccinic acid; LC-ESI-QQ; MS2; CE:30 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$LINK: KEGG C03794
CH$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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V

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

PK$SPLASH: splash10-0udi-0090000000-e04eacd49705ed3253bd
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  72.600 29703.0 2
  75.400 14851.5 1
  96.700 69307.0 5
  121.200 24752.5 2
  135.900 94059.5 7
  137.900 44554.5 3
  147.000 59406.0 4
  148.300 29703.0 2
  149.000 59406.0 4
  150.300 29703.0 2
  153.300 49505.0 3
  162.100 99010.0 7
  192.400 64356.5 5
  194.200 24752.5 2
  195.100 29703.0 2
  206.300 193069.5 14
  212.800 64356.5 5
  230.300 14851.5 1
  234.200 282178.5 20
  235.000 123762.5 9
  235.500 24752.5 2
  252.400 14207935.0 999
  253.100 673268.0 47
  341.400 133663.5 9
  341.900 39604.0 3
  343.200 391089.5 27
  360.500 29703.0 2
  415.200 14851.5 1
  431.100 24752.5 2
  464.800 257426.0 18
//