ACCESSION: MSBNK-Keio_Univ-KO002104
RECORD_TITLE: Adenylosuccinic acid; LC-ESI-QQ; MS2; CE:20 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 20 V

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

PK$SPLASH: splash10-0w29-0080900000-ed11d2f1a5b98f01a24b
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  137.800 19802.0 3
  141.500 34653.5 5
  147.900 39604.0 5
  148.500 14851.5 2
  171.000 9901.0 1
  194.000 19802.0 3
  197.000 34653.5 5
  212.300 44554.5 6
  212.800 64356.5 9
  219.300 54455.5 7
  231.500 69307.0 9
  234.300 163366.5 22
  252.300 6549511.5 876
  253.300 925743.5 124
  296.900 19802.0 3
  327.400 29703.0 4
  341.000 24752.5 3
  343.200 59406.0 8
  428.000 24752.5 3
  430.400 19802.0 3
  431.600 247525.0 33
  447.500 356436.0 48
  464.700 7470304.5 999
//