ACCESSION: MSBNK-Keio_Univ-KO008841
RECORD_TITLE: Adenylosuccinic acid; LC-ESI-IT; MS4; m/z: 464/252/234; [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: [MS3] KO008840

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$MASS_SPECTROMETRY: MS_TYPE MS4
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.65/0.75/0.70

MS$FOCUSED_ION: PRECURSOR_M/Z 464/252/234
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-000f-0910000000-d958255d9db3a4f84df6
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  136.0 439.99 677
  137.0 13.10 20
  147.9 27.90 43
  160.1 6.80 10
  162.1 167.75 258
  164.1 15.80 24
  188.0 100.49 155
  192.0 649.59 999
  206.1 152.03 234
  216.0 108.16 166
  234.0 43.58 67
  274.0 5.00 8
  390.4 14.40 22
  487.6 4.40 7
//