ACCESSION: MSBNK-Keio_Univ-KO008840
RECORD_TITLE: Adenylosuccinic acid; LC-ESI-IT; MS3; m/z: 464/252; [M+H]+
DATE: 2011.12.05 (Created 2008.05.12)
AUTHORS: Ojima Y, Kakazu Y, Horai H, Soga T, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID A037
COMMENT: [MS2] KO008839

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$LINK: PUBCHEM 6543
CH$LINK: INCHIKEY OFBHPPMPBOJXRT-VWJPMABRSA-N

AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS3
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.65/0.85

MS$FOCUSED_ION: PRECURSOR_M/Z 464/252
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-06s9-0960000000-d6c45a1d78b1ee709a2f
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  94.1 7.12 1
  99.1 29.41 2
  109.1 2.65 1
  110.9 11.12 1
  117.0 56.41 4
  119.0 67.94 5
  120.1 4.82 1
  121.0 33.41 2
  135.1 59.47 4
  136.1 13594.15 950
  137.0 96.12 7
  148.1 190.06 13
  155.0 29.77 2
  160.0 22.00 2
  162.1 13262.60 926
  162.7 3.00 1
  164.0 24.94 2
  173.9 12.18 1
  180.1 25.29 2
  187.1 4.88 1
  188.0 1698.79 119
  190.1 14.77 1
  192.0 5280.72 369
  205.3 57.00 4
  206.0 9709.34 678
  207.0 15.53 1
  208.0 27.59 2
  213.9 4.88 1
  216.1 394.00 28
  234.0 14300.97 999
  234.8 21.12 1
  235.4 3.41 1
  251.9 26.88 2
  260.1 1.88 1
  363.9 11.82 1
  388.9 29.30 2
  391.2 2.35 1
  394.2 3.35 1
  403.0 3.53 1
  492.6 3.00 1
//